3-sulfanyl-2,2-bis(sulfanylmethyl)propane-1,1-diol

C5H12O2S3 — CID 167346252

IUPAC3-sulfanyl-2,2-bis(sulfanylmethyl)propane-1,1-diol
SMILESOC(O)C(CS)(CS)CS
InChIInChI=1S/C5H12O2S3/c6-4(7)5(1-8,2-9)3-10/h4,6-10H,1-3H2
InChIKeyZXHKDXXWNCQTEQ-UHFFFAOYSA-N
MW200.35 g/mol
LogP0.07
Rot. Bonds4

About 3-sulfanyl-2,2-bis(sulfanylmethyl)propane-1,1-diol

3-sulfanyl-2,2-bis(sulfanylmethyl)propane-1,1-diol (PubChem CID 167346252) has the molecular formula C5H12O2S3 and a molecular weight of 200.35 g/mol. Its IUPAC name is 3-sulfanyl-2,2-bis(sulfanylmethyl)propane-1,1-diol.

Molecular Properties

Compound Name3-sulfanyl-2,2-bis(sulfanylmethyl)propane-1,1-diol
PubChem CID167346252
Molecular FormulaC5H12O2S3
Molecular Weight200.35 g/mol
Exact Mass200.00
IUPAC Name3-sulfanyl-2,2-bis(sulfanylmethyl)propane-1,1-diol
SMILESOC(O)C(CS)(CS)CS
InChIInChI=1S/C5H12O2S3/c6-4(7)5(1-8,2-9)3-10/h4,6-10H,1-3H2
InChIKeyZXHKDXXWNCQTEQ-UHFFFAOYSA-N
XLogP0.07
TPSA40.46 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 50.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-sulfanyl-2,2-bis(sulfanylmethyl)propane-1,1-diol 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-sulfanyl-2,2-bis(sulfanylmethyl)propane-1,1-diol?
The IUPAC name of 3-sulfanyl-2,2-bis(sulfanylmethyl)propane-1,1-diol (CID 167346252) is 3-sulfanyl-2,2-bis(sulfanylmethyl)propane-1,1-diol.
What is the SMILES notation for 3-sulfanyl-2,2-bis(sulfanylmethyl)propane-1,1-diol?
The canonical SMILES for 3-sulfanyl-2,2-bis(sulfanylmethyl)propane-1,1-diol is OC(O)C(CS)(CS)CS.
What is the InChIKey of 3-sulfanyl-2,2-bis(sulfanylmethyl)propane-1,1-diol?
The InChIKey is ZXHKDXXWNCQTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2S3/c6-4(7)5(1-8,2-9)3-10/h4,6-10H,1-3H2.
What are the key properties of 3-sulfanyl-2,2-bis(sulfanylmethyl)propane-1,1-diol?
3-sulfanyl-2,2-bis(sulfanylmethyl)propane-1,1-diol has a molecular weight of 200.35 g/mol, XLogP of 0.07, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyl-2,2-bis(sulfanylmethyl)propane-1,1-diol is sourced from PubChem (CID 167346252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).