1-[2,2-bis(1-sulfanylpropylsulfanyl)propylsulfanyl]propane-1-thiol

C12H26S6 — CID 141021519

IUPAC1-[2,2-bis(1-sulfanylpropylsulfanyl)propylsulfanyl]propane-1-thiol
SMILESCCC(S)SCC(C)(SC(S)CC)SC(S)CC
InChIInChI=1S/C12H26S6/c1-5-9(13)16-8-12(4,17-10(14)6-2)18-11(15)7-3/h9-11,13-15H,5-8H2,1-4H3
InChIKeyGDPRYAXNHGXHSY-UHFFFAOYSA-N
MW362.74 g/mol
LogP5.90
Rot. Bonds10

About 1-[2,2-bis(1-sulfanylpropylsulfanyl)propylsulfanyl]propane-1-thiol

1-[2,2-bis(1-sulfanylpropylsulfanyl)propylsulfanyl]propane-1-thiol (PubChem CID 141021519) has the molecular formula C12H26S6 and a molecular weight of 362.74 g/mol. Its IUPAC name is 1-[2,2-bis(1-sulfanylpropylsulfanyl)propylsulfanyl]propane-1-thiol.

Molecular Properties

Compound Name1-[2,2-bis(1-sulfanylpropylsulfanyl)propylsulfanyl]propane-1-thiol
PubChem CID141021519
Molecular FormulaC12H26S6
Molecular Weight362.74 g/mol
Exact Mass362.04
IUPAC Name1-[2,2-bis(1-sulfanylpropylsulfanyl)propylsulfanyl]propane-1-thiol
SMILESCCC(S)SCC(C)(SC(S)CC)SC(S)CC
InChIInChI=1S/C12H26S6/c1-5-9(13)16-8-12(4,17-10(14)6-2)18-11(15)7-3/h9-11,13-15H,5-8H2,1-4H3
InChIKeyGDPRYAXNHGXHSY-UHFFFAOYSA-N
XLogP5.90
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.74
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2,2-bis(1-sulfanylpropylsulfanyl)propylsulfanyl]propane-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 1-[2,2-bis(1-sulfanylpropylsulfanyl)propylsulfanyl]propane-1-thiol?
The IUPAC name of 1-[2,2-bis(1-sulfanylpropylsulfanyl)propylsulfanyl]propane-1-thiol (CID 141021519) is 1-[2,2-bis(1-sulfanylpropylsulfanyl)propylsulfanyl]propane-1-thiol.
What is the SMILES notation for 1-[2,2-bis(1-sulfanylpropylsulfanyl)propylsulfanyl]propane-1-thiol?
The canonical SMILES for 1-[2,2-bis(1-sulfanylpropylsulfanyl)propylsulfanyl]propane-1-thiol is CCC(S)SCC(C)(SC(S)CC)SC(S)CC.
What is the InChIKey of 1-[2,2-bis(1-sulfanylpropylsulfanyl)propylsulfanyl]propane-1-thiol?
The InChIKey is GDPRYAXNHGXHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S6/c1-5-9(13)16-8-12(4,17-10(14)6-2)18-11(15)7-3/h9-11,13-15H,5-8H2,1-4H3.
What are the key properties of 1-[2,2-bis(1-sulfanylpropylsulfanyl)propylsulfanyl]propane-1-thiol?
1-[2,2-bis(1-sulfanylpropylsulfanyl)propylsulfanyl]propane-1-thiol has a molecular weight of 362.74 g/mol, XLogP of 5.90, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis(1-sulfanylpropylsulfanyl)propylsulfanyl]propane-1-thiol is sourced from PubChem (CID 141021519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).