2-[3-[5-[1-(3-butan-2-ylcyclohexyl)sulfanylpropan-2-yl]-2-methylcyclohexyl]sulfanyl-4-methylcyclohexyl]propane-1-thiol

C30H56S3 — CID 122542763

IUPAC2-[3-[5-[1-(3-butan-2-ylcyclohexyl)sulfanylpropan-2-yl]-2-methylcyclohexyl]sulfanyl-4-methylcyclohexyl]propane-1-thiol
SMILESCCC(C)C1CCCC(SCC(C)C2CCC(C)C(SC3CC(C(C)CS)CCC3C)C2)C1
InChIInChI=1S/C30H56S3/c1-7-20(2)25-9-8-10-28(15-25)32-19-24(6)27-14-12-22(4)30(17-27)33-29-16-26(23(5)18-31)13-11-21(29)3/h20-31H,7-19H2,1-6H3
InChIKeyFCNNCLPYBCIWBI-UHFFFAOYSA-N
MW512.98 g/mol
LogP9.87
Rot. Bonds10

About 2-[3-[5-[1-(3-butan-2-ylcyclohexyl)sulfanylpropan-2-yl]-2-methylcyclohexyl]sulfanyl-4-methylcyclohexyl]propane-1-thiol

2-[3-[5-[1-(3-butan-2-ylcyclohexyl)sulfanylpropan-2-yl]-2-methylcyclohexyl]sulfanyl-4-methylcyclohexyl]propane-1-thiol (PubChem CID 122542763) has the molecular formula C30H56S3 and a molecular weight of 512.98 g/mol. Its IUPAC name is 2-[3-[5-[1-(3-butan-2-ylcyclohexyl)sulfanylpropan-2-yl]-2-methylcyclohexyl]sulfanyl-4-methylcyclohexyl]propane-1-thiol.

Molecular Properties

Compound Name2-[3-[5-[1-(3-butan-2-ylcyclohexyl)sulfanylpropan-2-yl]-2-methylcyclohexyl]sulfanyl-4-methylcyclohexyl]propane-1-thiol
PubChem CID122542763
Molecular FormulaC30H56S3
Molecular Weight512.98 g/mol
Exact Mass512.35
IUPAC Name2-[3-[5-[1-(3-butan-2-ylcyclohexyl)sulfanylpropan-2-yl]-2-methylcyclohexyl]sulfanyl-4-methylcyclohexyl]propane-1-thiol
SMILESCCC(C)C1CCCC(SCC(C)C2CCC(C)C(SC3CC(C(C)CS)CCC3C)C2)C1
InChIInChI=1S/C30H56S3/c1-7-20(2)25-9-8-10-28(15-25)32-19-24(6)27-14-12-22(4)30(17-27)33-29-16-26(23(5)18-31)13-11-21(29)3/h20-31H,7-19H2,1-6H3
InChIKeyFCNNCLPYBCIWBI-UHFFFAOYSA-N
XLogP9.87
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.98
LogP ≤ 59.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-[5-[1-(3-butan-2-ylcyclohexyl)sulfanylpropan-2-yl]-2-methylcyclohexyl]sulfanyl-4-methylcyclohexyl]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 2-[3-[5-[1-(3-butan-2-ylcyclohexyl)sulfanylpropan-2-yl]-2-methylcyclohexyl]sulfanyl-4-methylcyclohexyl]propane-1-thiol?
The IUPAC name of 2-[3-[5-[1-(3-butan-2-ylcyclohexyl)sulfanylpropan-2-yl]-2-methylcyclohexyl]sulfanyl-4-methylcyclohexyl]propane-1-thiol (CID 122542763) is 2-[3-[5-[1-(3-butan-2-ylcyclohexyl)sulfanylpropan-2-yl]-2-methylcyclohexyl]sulfanyl-4-methylcyclohexyl]propane-1-thiol.
What is the SMILES notation for 2-[3-[5-[1-(3-butan-2-ylcyclohexyl)sulfanylpropan-2-yl]-2-methylcyclohexyl]sulfanyl-4-methylcyclohexyl]propane-1-thiol?
The canonical SMILES for 2-[3-[5-[1-(3-butan-2-ylcyclohexyl)sulfanylpropan-2-yl]-2-methylcyclohexyl]sulfanyl-4-methylcyclohexyl]propane-1-thiol is CCC(C)C1CCCC(SCC(C)C2CCC(C)C(SC3CC(C(C)CS)CCC3C)C2)C1.
What is the InChIKey of 2-[3-[5-[1-(3-butan-2-ylcyclohexyl)sulfanylpropan-2-yl]-2-methylcyclohexyl]sulfanyl-4-methylcyclohexyl]propane-1-thiol?
The InChIKey is FCNNCLPYBCIWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56S3/c1-7-20(2)25-9-8-10-28(15-25)32-19-24(6)27-14-12-22(4)30(17-27)33-29-16-26(23(5)18-31)13-11-21(29)3/h20-31H,7-19H2,1-6H3.
What are the key properties of 2-[3-[5-[1-(3-butan-2-ylcyclohexyl)sulfanylpropan-2-yl]-2-methylcyclohexyl]sulfanyl-4-methylcyclohexyl]propane-1-thiol?
2-[3-[5-[1-(3-butan-2-ylcyclohexyl)sulfanylpropan-2-yl]-2-methylcyclohexyl]sulfanyl-4-methylcyclohexyl]propane-1-thiol has a molecular weight of 512.98 g/mol, XLogP of 9.87, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[1-(3-butan-2-ylcyclohexyl)sulfanylpropan-2-yl]-2-methylcyclohexyl]sulfanyl-4-methylcyclohexyl]propane-1-thiol is sourced from PubChem (CID 122542763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).