3,3-bis(methylsulfanyl)propylphosphane

C5H13PS2 — CID 123998649

IUPAC3,3-bis(methylsulfanyl)propylphosphane
SMILESCSC(CCP)SC
InChIInChI=1S/C5H13PS2/c1-7-5(8-2)3-4-6/h5H,3-4,6H2,1-2H3
InChIKeyQSLKYBCBWPCLGI-UHFFFAOYSA-N
MW168.27 g/mol
LogP2.30
Rot. Bonds4

About 3,3-bis(methylsulfanyl)propylphosphane

3,3-bis(methylsulfanyl)propylphosphane (PubChem CID 123998649) has the molecular formula C5H13PS2 and a molecular weight of 168.27 g/mol. Its IUPAC name is 3,3-bis(methylsulfanyl)propylphosphane.

Molecular Properties

Compound Name3,3-bis(methylsulfanyl)propylphosphane
PubChem CID123998649
Molecular FormulaC5H13PS2
Molecular Weight168.27 g/mol
Exact Mass168.02
IUPAC Name3,3-bis(methylsulfanyl)propylphosphane
SMILESCSC(CCP)SC
InChIInChI=1S/C5H13PS2/c1-7-5(8-2)3-4-6/h5H,3-4,6H2,1-2H3
InChIKeyQSLKYBCBWPCLGI-UHFFFAOYSA-N
XLogP2.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.27
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3-bis(methylsulfanyl)propylphosphane 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 3,3-bis(methylsulfanyl)propylphosphane?
The IUPAC name of 3,3-bis(methylsulfanyl)propylphosphane (CID 123998649) is 3,3-bis(methylsulfanyl)propylphosphane.
What is the SMILES notation for 3,3-bis(methylsulfanyl)propylphosphane?
The canonical SMILES for 3,3-bis(methylsulfanyl)propylphosphane is CSC(CCP)SC.
What is the InChIKey of 3,3-bis(methylsulfanyl)propylphosphane?
The InChIKey is QSLKYBCBWPCLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13PS2/c1-7-5(8-2)3-4-6/h5H,3-4,6H2,1-2H3.
What are the key properties of 3,3-bis(methylsulfanyl)propylphosphane?
3,3-bis(methylsulfanyl)propylphosphane has a molecular weight of 168.27 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(methylsulfanyl)propylphosphane is sourced from PubChem (CID 123998649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).