SDF/Mol File of (2S,4R)-2-isocyanato-4-methyl-1,3,2$l^{5}-dioxaphosphinane-2-thione (C5H8NO3PS)

Structure Data File (SDF/MOL File) Description

---

chemical table area

Search Another SDF·MOL File

Enter another compound to search for SDF·MOL file:

Deep Data Application Examples

Our Deep Data encompasses property data, spectral data, quantum chemical data, and molecular descriptor data for a wide range of chemical compounds. It features more than 2,100 high-quality datasets per single chemical compound, totaling over 8 billion datasets for 4.1+ million chemical compounds. Below are some application examples that may interest you:

Additional Information for Identifying (2S,4R)-2-isocyanato-4-methyl-1,3,2$l^{5}-dioxaphosphinane-2-thione Molecule

• Chemical structure of (2S,4R)-2-isocyanato-4-methyl-1,3,2$l^{5}-dioxaphosphinane-2-thione

  By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (2S,4R)-2-isocyanato-4-methyl-1,3,2$l^{5}-dioxaphosphinane-2-thione is available in chemical structure page of (2S,4R)-2-isocyanato-4-methyl-1,3,2$l^{5}-dioxaphosphinane-2-thione, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

• Molecular weight of (2S,4R)-2-isocyanato-4-methyl-1,3,2$l^{5}-dioxaphosphinane-2-thione

  The molecular weight of (2S,4R)-2-isocyanato-4-methyl-1,3,2$l^{5}-dioxaphosphinane-2-thione is available in molecular weight page of (2S,4R)-2-isocyanato-4-methyl-1,3,2$l^{5}-dioxaphosphinane-2-thione, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.

• Chemical formula of (2S,4R)-2-isocyanato-4-methyl-1,3,2$l^{5}-dioxaphosphinane-2-thione

  The chemical formula of (2S,4R)-2-isocyanato-4-methyl-1,3,2$l^{5}-dioxaphosphinane-2-thione is given in chemical formula page of (2S,4R)-2-isocyanato-4-methyl-1,3,2$l^{5}-dioxaphosphinane-2-thione, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• InChI (IUPAC International Chemical Identifier) information of (2S,4R)-2-isocyanato-4-methyl-1,3,2$l^{5}-dioxaphosphinane-2-thione

  An alternative way of expressing structural information in text format is InChI. The full standard InChI of (2S,4R)-2-isocyanato-4-methyl-1,3,2$l^{5}-dioxaphosphinane-2-thione is:

  InChI=1S/C5H8NO3PS/c1-5-2-3-8-10(11,9-5)6-4-7/h5H,2-3H2,1H3/t5-,10+/m1/s1

  It can provide a standard way to encode the molecular information of (2S,4R)-2-isocyanato-4-methyl-1,3,2$l^{5}-dioxaphosphinane-2-thione to facilitate the search for the compound information in databases and on the web.

  The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of (2S,4R)-2-isocyanato-4-methyl-1,3,2$l^{5}-dioxaphosphinane-2-thione is:

  InChIKey=QCRHXERFDRAVTR-FWOIEVBISA-N

  The InChIKey may allow easier web searches for (2S,4R)-2-isocyanato-4-methyl-1,3,2$l^{5}-dioxaphosphinane-2-thione, but it needs to be linked to the full InChI to get back to the original structure of the (2S,4R)-2-isocyanato-4-methyl-1,3,2$l^{5}-dioxaphosphinane-2-thione since the full standard InChI cannot be reconstructed from the InChIKey.

• Other names (synonyms) or registry numbers of (2S,4R)-2-isocyanato-4-methyl-1,3,2$l^{5}-dioxaphosphinane-2-thione

  The (2S,4R)-2-isocyanato-4-methyl-1,3,2$l^{5}-dioxaphosphinane-2-thione compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (2S,4R)-2-isocyanato-4-methyl-1,3,2$l^{5}-dioxaphosphinane-2-thione including the registry numbers are listed below, if available:

  
  
  None available.

---

(2S,4R)-2-isocyanato-4-methyl-1,3,2$l^{5}-dioxaphosphinane-2-thione Identification Summary Frequently Asked Questions (FAQs)

What’s the (2S,4R)-2-isocyanato-4-methyl-1,3,2$l^{5}-dioxaphosphinane-2-thione formula?
C5H8NO3PS
How many atoms and what elements are included in the (2S,4R)-2-isocyanato-4-methyl-1,3,2$l^{5}-dioxaphosphinane-2-thione molecule?
19 atom(s) - 8 Hydrogen atom(s), 5 Carbon atom(s), 1 Nitrogen atom(s), 3 Oxygen atom(s), 1 Phosphorous atom(s), and 1 Sulfur atom(s)
How many chemical bonds and what kind of bonds are in the (2S,4R)-2-isocyanato-4-methyl-1,3,2$l^{5}-dioxaphosphinane-2-thione structure?
19 bond(s) - 11 non-H bond(s), 3 multiple bond(s), 1 rotatable bond(s), 3 double bond(s), and 1 six-membered ring(s)
What’s the (2S,4R)-2-isocyanato-4-methyl-1,3,2$l^{5}-dioxaphosphinane-2-thione’s molar mass?
193.16068 g/mol
What’s the SMILES structure of (2S,4R)-2-isocyanato-4-methyl-1,3,2$l^{5}-dioxaphosphinane-2-thione?
CC1CCOP(=S)(O1)N=C=O
What’s the InChI code of (2S,4R)-2-isocyanato-4-methyl-1,3,2$l^{5}-dioxaphosphinane-2-thione?
InChI=1S/C5H8NO3PS/c1-5-2-3-8-10(11,9-5)6-4-7/h5H,2-3H2,1H3/t5-,10+/m1/s1
What’s the InChIKey format of (2S,4R)-2-isocyanato-4-methyl-1,3,2$l^{5}-dioxaphosphinane-2-thione?
QCRHXERFDRAVTR-FWOIEVBISA-N

16 The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).