3-[2-(1-sulfanylpropan-2-ylsulfanyl)ethylsulfanyl]butane-1-thiol

C9H20S4 — CID 56973981

IUPAC3-[2-(1-sulfanylpropan-2-ylsulfanyl)ethylsulfanyl]butane-1-thiol
SMILESCC(CS)SCCSC(C)CCS
InChIInChI=1S/C9H20S4/c1-8(3-4-10)12-5-6-13-9(2)7-11/h8-11H,3-7H2,1-2H3
InChIKeyGNEVWNRKFJYLEN-UHFFFAOYSA-N
MW256.53 g/mol
LogP3.48
Rot. Bonds8

About 3-[2-(1-sulfanylpropan-2-ylsulfanyl)ethylsulfanyl]butane-1-thiol

3-[2-(1-sulfanylpropan-2-ylsulfanyl)ethylsulfanyl]butane-1-thiol (PubChem CID 56973981) has the molecular formula C9H20S4 and a molecular weight of 256.53 g/mol. Its IUPAC name is 3-[2-(1-sulfanylpropan-2-ylsulfanyl)ethylsulfanyl]butane-1-thiol.

Molecular Properties

Compound Name3-[2-(1-sulfanylpropan-2-ylsulfanyl)ethylsulfanyl]butane-1-thiol
PubChem CID56973981
Molecular FormulaC9H20S4
Molecular Weight256.53 g/mol
Exact Mass256.04
IUPAC Name3-[2-(1-sulfanylpropan-2-ylsulfanyl)ethylsulfanyl]butane-1-thiol
SMILESCC(CS)SCCSC(C)CCS
InChIInChI=1S/C9H20S4/c1-8(3-4-10)12-5-6-13-9(2)7-11/h8-11H,3-7H2,1-2H3
InChIKeyGNEVWNRKFJYLEN-UHFFFAOYSA-N
XLogP3.48
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.53
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[2-(1-sulfanylpropan-2-ylsulfanyl)ethylsulfanyl]butane-1-thiol 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-[2-(1-sulfanylpropan-2-ylsulfanyl)ethylsulfanyl]butane-1-thiol?
The IUPAC name of 3-[2-(1-sulfanylpropan-2-ylsulfanyl)ethylsulfanyl]butane-1-thiol (CID 56973981) is 3-[2-(1-sulfanylpropan-2-ylsulfanyl)ethylsulfanyl]butane-1-thiol.
What is the SMILES notation for 3-[2-(1-sulfanylpropan-2-ylsulfanyl)ethylsulfanyl]butane-1-thiol?
The canonical SMILES for 3-[2-(1-sulfanylpropan-2-ylsulfanyl)ethylsulfanyl]butane-1-thiol is CC(CS)SCCSC(C)CCS.
What is the InChIKey of 3-[2-(1-sulfanylpropan-2-ylsulfanyl)ethylsulfanyl]butane-1-thiol?
The InChIKey is GNEVWNRKFJYLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20S4/c1-8(3-4-10)12-5-6-13-9(2)7-11/h8-11H,3-7H2,1-2H3.
What are the key properties of 3-[2-(1-sulfanylpropan-2-ylsulfanyl)ethylsulfanyl]butane-1-thiol?
3-[2-(1-sulfanylpropan-2-ylsulfanyl)ethylsulfanyl]butane-1-thiol has a molecular weight of 256.53 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-sulfanylpropan-2-ylsulfanyl)ethylsulfanyl]butane-1-thiol is sourced from PubChem (CID 56973981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).