4-(4-iodo-3-methylcyclohexyl)-2-methylcyclohexane-1-thiol

C₁₄H₂₅IS — CID 153363821

About 4-(4-iodo-3-methylcyclohexyl)-2-methylcyclohexane-1-thiol

4-(4-iodo-3-methylcyclohexyl)-2-methylcyclohexane-1-thiol (PubChem CID 153363821) has the molecular formula C₁₄H₂₅IS and a molecular weight of 352.33 g/mol. Its IUPAC name is 4-(4-iodo-3-methylcyclohexyl)-2-methylcyclohexane-1-thiol.

Molecular Properties

• Compound Name: 4-(4-iodo-3-methylcyclohexyl)-2-methylcyclohexane-1-thiol
• PubChem CID: 153363821
• Molecular Formula: C₁₄H₂₅IS
• Molecular Weight: 352.33 g/mol
• Exact Mass: 352.07
• IUPAC Name: 4-(4-iodo-3-methylcyclohexyl)-2-methylcyclohexane-1-thiol
• SMILES: CC1CC(C2CCC(I)C(C)C2)CCC1S
• InChI: InChI=1S/C14H25IS/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h9-14,16H,3-8H2,1-2H3
• InChIKey: GFUDJZVPOUHMNL-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 0.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.33
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-iodo-3-methylcyclohexyl)-2-methylcyclohexane-1-thiol?

The IUPAC name of 4-(4-iodo-3-methylcyclohexyl)-2-methylcyclohexane-1-thiol (CID 153363821) is 4-(4-iodo-3-methylcyclohexyl)-2-methylcyclohexane-1-thiol.

What is the SMILES notation for 4-(4-iodo-3-methylcyclohexyl)-2-methylcyclohexane-1-thiol?

The canonical SMILES for 4-(4-iodo-3-methylcyclohexyl)-2-methylcyclohexane-1-thiol is CC1CC(C2CCC(I)C(C)C2)CCC1S.

What is the InChIKey of 4-(4-iodo-3-methylcyclohexyl)-2-methylcyclohexane-1-thiol?

The InChIKey is GFUDJZVPOUHMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25IS/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h9-14,16H,3-8H2,1-2H3.

What are the key properties of 4-(4-iodo-3-methylcyclohexyl)-2-methylcyclohexane-1-thiol?

4-(4-iodo-3-methylcyclohexyl)-2-methylcyclohexane-1-thiol has a molecular weight of 352.33 g/mol, XLogP of 4.96, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-iodo-3-methylcyclohexyl)-2-methylcyclohexane-1-thiol is sourced from PubChem (CID 153363821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153363821 — identifiers, structure, computed properties (public domain)

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