7-Methylthianthrene-2-thiol

C₁₃H₁₀S₃ — CID 158547200

About 7-Methylthianthrene-2-thiol

7-Methylthianthrene-2-thiol (PubChem CID 158547200) has the molecular formula C₁₃H₁₀S₃ and a molecular weight of 262.42 g/mol. Its IUPAC name is 7-methylthianthrene-2-thiol.

Molecular Properties

• Compound Name: 7-Methylthianthrene-2-thiol
• PubChem CID: 158547200
• Molecular Formula: C₁₃H₁₀S₃
• Molecular Weight: 262.42 g/mol
• Exact Mass: 261.99
• IUPAC Name: 7-methylthianthrene-2-thiol
• SMILES: Cc1ccc2c(c1)Sc1ccc(S)cc1S2
• InChI: InChI=1S/C13H10S3/c1-8-2-4-10-12(6-8)15-11-5-3-9(14)7-13(11)16-10/h2-7,14H,1H3
• InChIKey: HPGPRTBYNHGUGF-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 0.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	262.42
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-Methylthianthrene-2-thiol?

The IUPAC name of 7-Methylthianthrene-2-thiol (CID 158547200) is 7-methylthianthrene-2-thiol.

What is the SMILES notation for 7-Methylthianthrene-2-thiol?

The canonical SMILES for 7-Methylthianthrene-2-thiol is Cc1ccc2c(c1)Sc1ccc(S)cc1S2.

What is the InChIKey of 7-Methylthianthrene-2-thiol?

The InChIKey is HPGPRTBYNHGUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10S3/c1-8-2-4-10-12(6-8)15-11-5-3-9(14)7-13(11)16-10/h2-7,14H,1H3.

What are the key properties of 7-Methylthianthrene-2-thiol?

7-Methylthianthrene-2-thiol has a molecular weight of 262.42 g/mol, XLogP of 4.90, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-Methylthianthrene-2-thiol is sourced from PubChem (CID 158547200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158547200 — identifiers, structure, computed properties (public domain)

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