2-(3-hydroxypropylsulfanyl)-4-methylcyclohexane-1-carbonitrile

C₁₁H₁₉NOS — CID 66113401

About 2-(3-hydroxypropylsulfanyl)-4-methylcyclohexane-1-carbonitrile

2-(3-hydroxypropylsulfanyl)-4-methylcyclohexane-1-carbonitrile (PubChem CID 66113401) has the molecular formula C₁₁H₁₉NOS and a molecular weight of 213.35 g/mol. Its IUPAC name is 2-(3-hydroxypropylsulfanyl)-4-methylcyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: 2-(3-hydroxypropylsulfanyl)-4-methylcyclohexane-1-carbonitrile
• PubChem CID: 66113401
• Molecular Formula: C₁₁H₁₉NOS
• Molecular Weight: 213.35 g/mol
• Exact Mass: 213.12
• IUPAC Name: 2-(3-hydroxypropylsulfanyl)-4-methylcyclohexane-1-carbonitrile
• SMILES: CC1CCC(C#N)C(SCCCO)C1
• InChI: InChI=1S/C11H19NOS/c1-9-3-4-10(8-12)11(7-9)14-6-2-5-13/h9-11,13H,2-7H2,1H3
• InChIKey: TVJLPCBFATWOLS-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 44.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	213.35
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropylsulfanyl)-4-methylcyclohexane-1-carbonitrile?

The IUPAC name of 2-(3-hydroxypropylsulfanyl)-4-methylcyclohexane-1-carbonitrile (CID 66113401) is 2-(3-hydroxypropylsulfanyl)-4-methylcyclohexane-1-carbonitrile.

What is the SMILES notation for 2-(3-hydroxypropylsulfanyl)-4-methylcyclohexane-1-carbonitrile?

The canonical SMILES for 2-(3-hydroxypropylsulfanyl)-4-methylcyclohexane-1-carbonitrile is CC1CCC(C#N)C(SCCCO)C1.

What is the InChIKey of 2-(3-hydroxypropylsulfanyl)-4-methylcyclohexane-1-carbonitrile?

The InChIKey is TVJLPCBFATWOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NOS/c1-9-3-4-10(8-12)11(7-9)14-6-2-5-13/h9-11,13H,2-7H2,1H3.

What are the key properties of 2-(3-hydroxypropylsulfanyl)-4-methylcyclohexane-1-carbonitrile?

2-(3-hydroxypropylsulfanyl)-4-methylcyclohexane-1-carbonitrile has a molecular weight of 213.35 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-hydroxypropylsulfanyl)-4-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 66113401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66113401 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.