3-dihydroxyphosphinothioyloxypropanenitrile

C3H6NO3PS — CID 14504105

IUPAC3-dihydroxyphosphinothioyloxypropanenitrile
SMILESN#CCCOP(O)(O)=S
InChIInChI=1S/C3H6NO3PS/c4-2-1-3-7-8(5,6)9/h1,3H2,(H2,5,6,9)
InChIKeyNKIKZNIGHFRCRG-UHFFFAOYSA-N
MW167.13 g/mol
LogP0.13
Rot. Bonds3

About 3-dihydroxyphosphinothioyloxypropanenitrile

3-dihydroxyphosphinothioyloxypropanenitrile (PubChem CID 14504105) has the molecular formula C3H6NO3PS and a molecular weight of 167.13 g/mol. Its IUPAC name is 3-dihydroxyphosphinothioyloxypropanenitrile.

Molecular Properties

Compound Name3-dihydroxyphosphinothioyloxypropanenitrile
PubChem CID14504105
Molecular FormulaC3H6NO3PS
Molecular Weight167.13 g/mol
Exact Mass166.98
IUPAC Name3-dihydroxyphosphinothioyloxypropanenitrile
SMILESN#CCCOP(O)(O)=S
InChIInChI=1S/C3H6NO3PS/c4-2-1-3-7-8(5,6)9/h1,3H2,(H2,5,6,9)
InChIKeyNKIKZNIGHFRCRG-UHFFFAOYSA-N
XLogP0.13
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.13
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-dihydroxyphosphinothioyloxypropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-dihydroxyphosphinothioyloxypropanenitrile?
The IUPAC name of 3-dihydroxyphosphinothioyloxypropanenitrile (CID 14504105) is 3-dihydroxyphosphinothioyloxypropanenitrile.
What is the SMILES notation for 3-dihydroxyphosphinothioyloxypropanenitrile?
The canonical SMILES for 3-dihydroxyphosphinothioyloxypropanenitrile is N#CCCOP(O)(O)=S.
What is the InChIKey of 3-dihydroxyphosphinothioyloxypropanenitrile?
The InChIKey is NKIKZNIGHFRCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6NO3PS/c4-2-1-3-7-8(5,6)9/h1,3H2,(H2,5,6,9).
What are the key properties of 3-dihydroxyphosphinothioyloxypropanenitrile?
3-dihydroxyphosphinothioyloxypropanenitrile has a molecular weight of 167.13 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dihydroxyphosphinothioyloxypropanenitrile is sourced from PubChem (CID 14504105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).