1-(17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)propane-2-thiol

C24H40S — CID 162737065

About 1-(17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)propane-2-thiol

1-(17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)propane-2-thiol (PubChem CID 162737065) has the molecular formula C24H40S and a molecular weight of 360.65 g/mol. Its IUPAC name is 1-(17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)propane-2-thiol.

Molecular Properties

• Compound Name: 1-(17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)propane-2-thiol
• PubChem CID: 162737065
• Molecular Formula: C24H40S
• Molecular Weight: 360.65 g/mol
• Exact Mass: 360.29
• IUPAC Name: 1-(17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)propane-2-thiol
• SMILES: C=CC1CCC2C3CCC4CC(CC(C)S)CCC4(C)C3CCC12C
• InChI: InChI=1S/C24H40S/c1-5-18-7-9-21-20-8-6-19-15-17(14-16(2)25)10-12-24(19,4)22(20)11-13-23(18,21)3/h5,16-22,25H,1,6-15H2,2-4H3
• InChIKey: ILWRAYWRKWNVRN-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 0.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.65
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)propane-2-thiol?

The IUPAC name of 1-(17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)propane-2-thiol (CID 162737065) is 1-(17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)propane-2-thiol.

What is the SMILES notation for 1-(17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)propane-2-thiol?

The canonical SMILES for 1-(17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)propane-2-thiol is C=CC1CCC2C3CCC4CC(CC(C)S)CCC4(C)C3CCC12C.

What is the InChIKey of 1-(17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)propane-2-thiol?

The InChIKey is ILWRAYWRKWNVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40S/c1-5-18-7-9-21-20-8-6-19-15-17(14-16(2)25)10-12-24(19,4)22(20)11-13-23(18,21)3/h5,16-22,25H,1,6-15H2,2-4H3.

What are the key properties of 1-(17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)propane-2-thiol?

1-(17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)propane-2-thiol has a molecular weight of 360.65 g/mol, XLogP of 7.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)propane-2-thiol is sourced from PubChem (CID 162737065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).