Tiomesterone

C₂₄H₃₄O₄S₂ — CID 16626

About Tiomesterone

Tiomesterone (PubChem CID 16626) has the molecular formula C₂₄H₃₄O₄S₂ and a molecular weight of 450.67 g/mol. Its IUPAC name is S-[(1S,7R,8S,9S,10R,13S,14S,17S)-1-acetylsulfanyl-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl] ethanethioate.

Molecular Properties

• Compound Name: Tiomesterone
• PubChem CID: 16626
• Molecular Formula: C₂₄H₃₄O₄S₂
• Molecular Weight: 450.67 g/mol
• Exact Mass: 450.19
• IUPAC Name: S-[(1S,7R,8S,9S,10R,13S,14S,17S)-1-acetylsulfanyl-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl] ethanethioate
• SMILES: CC(=O)S[C@H]1CC(=O)C=C2C[C@@H](SC(C)=O)[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C)O)[C@]21C
• InChI: InChI=1S/C24H34O4S2/c1-13(25)29-19-11-15-10-16(27)12-20(30-14(2)26)24(15,5)18-6-8-22(3)17(21(18)19)7-9-23(22,4)28/h10,17-21,28H,6-9,11-12H2,1-5H3/t17-,18-,19+,20-,21-,22-,23-,24-/m0/s1
• InChIKey: YUOZKOLALXNELS-SQVYRKCQSA-N
• XLogP: 4.79
• TPSA: 71.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.67
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tiomesterone?

The IUPAC name of Tiomesterone (CID 16626) is S-[(1S,7R,8S,9S,10R,13S,14S,17S)-1-acetylsulfanyl-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl] ethanethioate.

What is the SMILES notation for Tiomesterone?

The canonical SMILES for Tiomesterone is CC(=O)S[C@H]1CC(=O)C=C2C[C@@H](SC(C)=O)[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C)O)[C@]21C.

What is the InChIKey of Tiomesterone?

The InChIKey is YUOZKOLALXNELS-SQVYRKCQSA-N. The full InChI is InChI=1S/C24H34O4S2/c1-13(25)29-19-11-15-10-16(27)12-20(30-14(2)26)24(15,5)18-6-8-22(3)17(21(18)19)7-9-23(22,4)28/h10,17-21,28H,6-9,11-12H2,1-5H3/t17-,18-,19+,20-,21-,22-,23-,24-/m0/s1.

What are the key properties of Tiomesterone?

Tiomesterone has a molecular weight of 450.67 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Tiomesterone is sourced from PubChem (CID 16626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 16626 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3844 — approved-drug record (CC BY-SA 4.0)

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