5-hydroxy-2-sulfanylcyclohexane-1-carbonitrile

C7H11NOS — CID 167115900

IUPAC5-hydroxy-2-sulfanylcyclohexane-1-carbonitrile
SMILESN#CC1CC(O)CCC1S
InChIInChI=1S/C7H11NOS/c8-4-5-3-6(9)1-2-7(5)10/h5-7,9-10H,1-3H2
InChIKeyNPQMCKUERQBPFH-UHFFFAOYSA-N
MW157.24 g/mol
LogP0.97
Rot. Bonds

About 5-hydroxy-2-sulfanylcyclohexane-1-carbonitrile

5-hydroxy-2-sulfanylcyclohexane-1-carbonitrile (PubChem CID 167115900) has the molecular formula C7H11NOS and a molecular weight of 157.24 g/mol. Its IUPAC name is 5-hydroxy-2-sulfanylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name5-hydroxy-2-sulfanylcyclohexane-1-carbonitrile
PubChem CID167115900
Molecular FormulaC7H11NOS
Molecular Weight157.24 g/mol
Exact Mass157.06
IUPAC Name5-hydroxy-2-sulfanylcyclohexane-1-carbonitrile
SMILESN#CC1CC(O)CCC1S
InChIInChI=1S/C7H11NOS/c8-4-5-3-6(9)1-2-7(5)10/h5-7,9-10H,1-3H2
InChIKeyNPQMCKUERQBPFH-UHFFFAOYSA-N
XLogP0.97
TPSA44.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxycyclohexane-1-carbonitrile
CID 22743809
cis-(1R,3S)-3-hydroxycyclohexane-1-carbonitrile
CID 69057748
(1R,4S,5R,8S)-5-hydroxybicyclo[6.1.0]nonane-4-carbonitrile
CID 125455079
(1R,4S,5S,8S)-5-hydroxybicyclo[6.1.0]nonane-4-carbonitrile
CID 125455078
2-hydroxycyclohexane-1-carbonitrile
CID 543100
2-(6-chloro-3-pyridinyl)-4-hydroxycyclohexane-1-carbonitrile
CID 141368552
benzene;4-hydroxycyclohexane-1-carbonitrile
CID 143916958
7-methyl-7-azabicyclo[2.2.1]heptane-2-carbonitrile
CID 21188393
(1R,4R,5R,6R)-4-hydroxybicyclo[3.2.1]octane-6-carbonitrile
CID 11859739
trans-(1R,2R)-cyclohexane-1,2-dicarbonitrile
CID 12656927
cyclopentane-1,2-dicarbonitrile
CID 19807606
cyclohexane-1,4-diol
CID 11162

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-sulfanylcyclohexane-1-carbonitrile?
The IUPAC name of 5-hydroxy-2-sulfanylcyclohexane-1-carbonitrile (CID 167115900) is 5-hydroxy-2-sulfanylcyclohexane-1-carbonitrile.
What is the SMILES notation for 5-hydroxy-2-sulfanylcyclohexane-1-carbonitrile?
The canonical SMILES for 5-hydroxy-2-sulfanylcyclohexane-1-carbonitrile is N#CC1CC(O)CCC1S.
What is the InChIKey of 5-hydroxy-2-sulfanylcyclohexane-1-carbonitrile?
The InChIKey is NPQMCKUERQBPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NOS/c8-4-5-3-6(9)1-2-7(5)10/h5-7,9-10H,1-3H2.
What are the key properties of 5-hydroxy-2-sulfanylcyclohexane-1-carbonitrile?
5-hydroxy-2-sulfanylcyclohexane-1-carbonitrile has a molecular weight of 157.24 g/mol, XLogP of 0.97, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-sulfanylcyclohexane-1-carbonitrile is sourced from PubChem (CID 167115900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).