4-(6,6,9a-trimethyl-2-methylidene-1,3,4,4a,5,7,8,9-octahydrobenzo[7]annulen-1-yl)-2-methylbutane-1-thiol

C20H36S — CID 89357368

IUPAC4-(6,6,9a-trimethyl-2-methylidene-1,3,4,4a,5,7,8,9-octahydrobenzo[7]annulen-1-yl)-2-methylbutane-1-thiol
SMILESC=C1CCC2CC(C)(C)CCCC2(C)C1CCC(C)CS
InChIInChI=1S/C20H36S/c1-15(14-21)7-10-18-16(2)8-9-17-13-19(3,4)11-6-12-20(17,18)5/h15,17-18,21H,2,6-14H2,1,3-5H3
InChIKeyVWGUNQNVWHZWHS-UHFFFAOYSA-N
MW308.58 g/mol
LogP6.52
Rot. Bonds4

About 4-(6,6,9a-trimethyl-2-methylidene-1,3,4,4a,5,7,8,9-octahydrobenzo[7]annulen-1-yl)-2-methylbutane-1-thiol

4-(6,6,9a-trimethyl-2-methylidene-1,3,4,4a,5,7,8,9-octahydrobenzo[7]annulen-1-yl)-2-methylbutane-1-thiol (PubChem CID 89357368) has the molecular formula C20H36S and a molecular weight of 308.58 g/mol. Its IUPAC name is 4-(6,6,9a-trimethyl-2-methylidene-1,3,4,4a,5,7,8,9-octahydrobenzo[7]annulen-1-yl)-2-methylbutane-1-thiol.

Molecular Properties

Compound Name4-(6,6,9a-trimethyl-2-methylidene-1,3,4,4a,5,7,8,9-octahydrobenzo[7]annulen-1-yl)-2-methylbutane-1-thiol
PubChem CID89357368
Molecular FormulaC20H36S
Molecular Weight308.58 g/mol
Exact Mass308.25
IUPAC Name4-(6,6,9a-trimethyl-2-methylidene-1,3,4,4a,5,7,8,9-octahydrobenzo[7]annulen-1-yl)-2-methylbutane-1-thiol
SMILESC=C1CCC2CC(C)(C)CCCC2(C)C1CCC(C)CS
InChIInChI=1S/C20H36S/c1-15(14-21)7-10-18-16(2)8-9-17-13-19(3,4)11-6-12-20(17,18)5/h15,17-18,21H,2,6-14H2,1,3-5H3
InChIKeyVWGUNQNVWHZWHS-UHFFFAOYSA-N
XLogP6.52
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.58
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(6,6,9a-trimethyl-2-methylidene-1,3,4,4a,5,7,8,9-octahydrobenzo[7]annulen-1-yl)-2-methylbutane-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 4-(6,6,9a-trimethyl-2-methylidene-1,3,4,4a,5,7,8,9-octahydrobenzo[7]annulen-1-yl)-2-methylbutane-1-thiol?
The IUPAC name of 4-(6,6,9a-trimethyl-2-methylidene-1,3,4,4a,5,7,8,9-octahydrobenzo[7]annulen-1-yl)-2-methylbutane-1-thiol (CID 89357368) is 4-(6,6,9a-trimethyl-2-methylidene-1,3,4,4a,5,7,8,9-octahydrobenzo[7]annulen-1-yl)-2-methylbutane-1-thiol.
What is the SMILES notation for 4-(6,6,9a-trimethyl-2-methylidene-1,3,4,4a,5,7,8,9-octahydrobenzo[7]annulen-1-yl)-2-methylbutane-1-thiol?
The canonical SMILES for 4-(6,6,9a-trimethyl-2-methylidene-1,3,4,4a,5,7,8,9-octahydrobenzo[7]annulen-1-yl)-2-methylbutane-1-thiol is C=C1CCC2CC(C)(C)CCCC2(C)C1CCC(C)CS.
What is the InChIKey of 4-(6,6,9a-trimethyl-2-methylidene-1,3,4,4a,5,7,8,9-octahydrobenzo[7]annulen-1-yl)-2-methylbutane-1-thiol?
The InChIKey is VWGUNQNVWHZWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36S/c1-15(14-21)7-10-18-16(2)8-9-17-13-19(3,4)11-6-12-20(17,18)5/h15,17-18,21H,2,6-14H2,1,3-5H3.
What are the key properties of 4-(6,6,9a-trimethyl-2-methylidene-1,3,4,4a,5,7,8,9-octahydrobenzo[7]annulen-1-yl)-2-methylbutane-1-thiol?
4-(6,6,9a-trimethyl-2-methylidene-1,3,4,4a,5,7,8,9-octahydrobenzo[7]annulen-1-yl)-2-methylbutane-1-thiol has a molecular weight of 308.58 g/mol, XLogP of 6.52, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,6,9a-trimethyl-2-methylidene-1,3,4,4a,5,7,8,9-octahydrobenzo[7]annulen-1-yl)-2-methylbutane-1-thiol is sourced from PubChem (CID 89357368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).