2-(1-diethoxyphosphinothioylsulfanylethylsulfanyl)-2-methylpropanenitrile

C10H20NO2PS3 — CID 13473179

IUPAC2-(1-diethoxyphosphinothioylsulfanylethylsulfanyl)-2-methylpropanenitrile
SMILESCCOP(=S)(OCC)SC(C)SC(C)(C)C#N
InChIInChI=1S/C10H20NO2PS3/c1-6-12-14(15,13-7-2)17-9(3)16-10(4,5)8-11/h9H,6-7H2,1-5H3
InChIKeyUPHJQVMBJKRSHO-UHFFFAOYSA-N
MW313.45 g/mol
LogP4.40
Rot. Bonds8

About 2-(1-diethoxyphosphinothioylsulfanylethylsulfanyl)-2-methylpropanenitrile

2-(1-diethoxyphosphinothioylsulfanylethylsulfanyl)-2-methylpropanenitrile (PubChem CID 13473179) has the molecular formula C10H20NO2PS3 and a molecular weight of 313.45 g/mol. Its IUPAC name is 2-(1-diethoxyphosphinothioylsulfanylethylsulfanyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(1-diethoxyphosphinothioylsulfanylethylsulfanyl)-2-methylpropanenitrile
PubChem CID13473179
Molecular FormulaC10H20NO2PS3
Molecular Weight313.45 g/mol
Exact Mass313.04
IUPAC Name2-(1-diethoxyphosphinothioylsulfanylethylsulfanyl)-2-methylpropanenitrile
SMILESCCOP(=S)(OCC)SC(C)SC(C)(C)C#N
InChIInChI=1S/C10H20NO2PS3/c1-6-12-14(15,13-7-2)17-9(3)16-10(4,5)8-11/h9H,6-7H2,1-5H3
InChIKeyUPHJQVMBJKRSHO-UHFFFAOYSA-N
XLogP4.40
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-(1-diethoxyphosphinothioylsulfanylethylsulfanyl)-2-methylpropanenitrile 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 2-(1-diethoxyphosphinothioylsulfanylethylsulfanyl)-2-methylpropanenitrile?
The IUPAC name of 2-(1-diethoxyphosphinothioylsulfanylethylsulfanyl)-2-methylpropanenitrile (CID 13473179) is 2-(1-diethoxyphosphinothioylsulfanylethylsulfanyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(1-diethoxyphosphinothioylsulfanylethylsulfanyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(1-diethoxyphosphinothioylsulfanylethylsulfanyl)-2-methylpropanenitrile is CCOP(=S)(OCC)SC(C)SC(C)(C)C#N.
What is the InChIKey of 2-(1-diethoxyphosphinothioylsulfanylethylsulfanyl)-2-methylpropanenitrile?
The InChIKey is UPHJQVMBJKRSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20NO2PS3/c1-6-12-14(15,13-7-2)17-9(3)16-10(4,5)8-11/h9H,6-7H2,1-5H3.
What are the key properties of 2-(1-diethoxyphosphinothioylsulfanylethylsulfanyl)-2-methylpropanenitrile?
2-(1-diethoxyphosphinothioylsulfanylethylsulfanyl)-2-methylpropanenitrile has a molecular weight of 313.45 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-diethoxyphosphinothioylsulfanylethylsulfanyl)-2-methylpropanenitrile is sourced from PubChem (CID 13473179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).