(2-methoxy-4,5-dimethylphenyl)sulfonylmethanethiol

C₁₀H₁₄O₃S₂ — CID 117036874

About (2-methoxy-4,5-dimethylphenyl)sulfonylmethanethiol

(2-methoxy-4,5-dimethylphenyl)sulfonylmethanethiol (PubChem CID 117036874) has the molecular formula C₁₀H₁₄O₃S₂ and a molecular weight of 246.35 g/mol. Its IUPAC name is (2-methoxy-4,5-dimethylphenyl)sulfonylmethanethiol.

Molecular Properties

• Compound Name: (2-methoxy-4,5-dimethylphenyl)sulfonylmethanethiol
• PubChem CID: 117036874
• Molecular Formula: C₁₀H₁₄O₃S₂
• Molecular Weight: 246.35 g/mol
• Exact Mass: 246.04
• IUPAC Name: (2-methoxy-4,5-dimethylphenyl)sulfonylmethanethiol
• SMILES: COc1cc(C)c(C)cc1S(=O)(=O)CS
• InChI: InChI=1S/C10H14O3S2/c1-7-4-9(13-3)10(5-8(7)2)15(11,12)6-14/h4-5,14H,6H2,1-3H3
• InChIKey: CDBQDDSALJUNRX-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 43.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	246.35
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4,5-dimethylphenyl)sulfonylmethanethiol?

The IUPAC name of (2-methoxy-4,5-dimethylphenyl)sulfonylmethanethiol (CID 117036874) is (2-methoxy-4,5-dimethylphenyl)sulfonylmethanethiol.

What is the SMILES notation for (2-methoxy-4,5-dimethylphenyl)sulfonylmethanethiol?

The canonical SMILES for (2-methoxy-4,5-dimethylphenyl)sulfonylmethanethiol is COc1cc(C)c(C)cc1S(=O)(=O)CS.

What is the InChIKey of (2-methoxy-4,5-dimethylphenyl)sulfonylmethanethiol?

The InChIKey is CDBQDDSALJUNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S2/c1-7-4-9(13-3)10(5-8(7)2)15(11,12)6-14/h4-5,14H,6H2,1-3H3.

What are the key properties of (2-methoxy-4,5-dimethylphenyl)sulfonylmethanethiol?

(2-methoxy-4,5-dimethylphenyl)sulfonylmethanethiol has a molecular weight of 246.35 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methoxy-4,5-dimethylphenyl)sulfonylmethanethiol is sourced from PubChem (CID 117036874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117036874 — identifiers, structure, computed properties (public domain)

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