2-ethylsulfanyl-13-methyl-3-sulfanylperoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C20H26O3S2 — CID 142116576

About 2-ethylsulfanyl-13-methyl-3-sulfanylperoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

2-ethylsulfanyl-13-methyl-3-sulfanylperoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 142116576) has the molecular formula C20H26O3S2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 2-ethylsulfanyl-13-methyl-3-sulfanylperoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: 2-ethylsulfanyl-13-methyl-3-sulfanylperoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 142116576
• Molecular Formula: C20H26O3S2
• Molecular Weight: 378.56 g/mol
• Exact Mass: 378.13
• IUPAC Name: 2-ethylsulfanyl-13-methyl-3-sulfanylperoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• SMILES: CCSc1cc2c(cc1OOS)CCC1C2CCC2(C)C(=O)CCC12
• InChI: InChI=1S/C20H26O3S2/c1-3-25-18-11-15-12(10-17(18)22-23-24)4-5-14-13(15)8-9-20(2)16(14)6-7-19(20)21/h10-11,13-14,16,24H,3-9H2,1-2H3
• InChIKey: GQWVKJDBUBGATF-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 35.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.56
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-13-methyl-3-sulfanylperoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of 2-ethylsulfanyl-13-methyl-3-sulfanylperoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 142116576) is 2-ethylsulfanyl-13-methyl-3-sulfanylperoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

What is the SMILES notation for 2-ethylsulfanyl-13-methyl-3-sulfanylperoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for 2-ethylsulfanyl-13-methyl-3-sulfanylperoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is CCSc1cc2c(cc1OOS)CCC1C2CCC2(C)C(=O)CCC12.

What is the InChIKey of 2-ethylsulfanyl-13-methyl-3-sulfanylperoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The InChIKey is GQWVKJDBUBGATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3S2/c1-3-25-18-11-15-12(10-17(18)22-23-24)4-5-14-13(15)8-9-20(2)16(14)6-7-19(20)21/h10-11,13-14,16,24H,3-9H2,1-2H3.

What are the key properties of 2-ethylsulfanyl-13-methyl-3-sulfanylperoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

2-ethylsulfanyl-13-methyl-3-sulfanylperoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 378.56 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfanyl-13-methyl-3-sulfanylperoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 142116576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).