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

C11H19NOS — CID 66113401

IUPAC2-(3-hydroxypropylsulfanyl)-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)C(SCCCO)C1
InChIInChI=1S/C11H19NOS/c1-9-3-4-10(8-12)11(7-9)14-6-2-5-13/h9-11,13H,2-7H2,1H3
InChIKeyTVJLPCBFATWOLS-UHFFFAOYSA-N
MW213.35 g/mol
LogP2.43
Rot. Bonds4

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 Name2-(3-hydroxypropylsulfanyl)-4-methylcyclohexane-1-carbonitrile
PubChem CID66113401
Molecular FormulaC11H19NOS
Molecular Weight213.35 g/mol
Exact Mass213.12
IUPAC Name2-(3-hydroxypropylsulfanyl)-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)C(SCCCO)C1
InChIInChI=1S/C11H19NOS/c1-9-3-4-10(8-12)11(7-9)14-6-2-5-13/h9-11,13H,2-7H2,1H3
InChIKeyTVJLPCBFATWOLS-UHFFFAOYSA-N
XLogP2.43
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).