(1S,2R,3S)-3-hydroxy-1,2,3-trimethylcyclohexane-1-carbonitrile

C10H17NO — CID 11615239

IUPAC(1S,2R,3S)-3-hydroxy-1,2,3-trimethylcyclohexane-1-carbonitrile
SMILESC[C@H]1[C@@](C)(O)CCC[C@]1(C)C#N
InChIInChI=1S/C10H17NO/c1-8-9(2,7-11)5-4-6-10(8,3)12/h8,12H,4-6H2,1-3H3/t8-,9-,10+/m1/s1
InChIKeySTIKMSVLXLOHLE-BBBLOLIVSA-N
MW167.25 g/mol
LogP2.09
Rot. Bonds

About (1S,2R,3S)-3-hydroxy-1,2,3-trimethylcyclohexane-1-carbonitrile

(1S,2R,3S)-3-hydroxy-1,2,3-trimethylcyclohexane-1-carbonitrile (PubChem CID 11615239) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is (1S,2R,3S)-3-hydroxy-1,2,3-trimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name(1S,2R,3S)-3-hydroxy-1,2,3-trimethylcyclohexane-1-carbonitrile
PubChem CID11615239
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name(1S,2R,3S)-3-hydroxy-1,2,3-trimethylcyclohexane-1-carbonitrile
SMILESC[C@H]1[C@@](C)(O)CCC[C@]1(C)C#N
InChIInChI=1S/C10H17NO/c1-8-9(2,7-11)5-4-6-10(8,3)12/h8,12H,4-6H2,1-3H3/t8-,9-,10+/m1/s1
InChIKeySTIKMSVLXLOHLE-BBBLOLIVSA-N
XLogP2.09
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,2R,3S)-3-hydroxy-1,2,3-trimethylcyclohexane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,4aS,5R,8R,8aR)-2-hydroxy-2,5-dimethyl-8-propan-2-yl-1,3,4,4a,6,7,8,8a-octahydronaphthalene-1,5-dicarbonitrile
CID 137645055
(1S,2R,4aS,5S,8R,8aR)-2-hydroxy-2,5-dimethyl-8-propan-2-yl-1,3,4,4a,6,7,8,8a-octahydronaphthalene-1,5-dicarbonitrile
CID 137659194
2-(1-Hydroxycyclohexyl)-2-methylpropanenitrile
CID 12468656
(1R,2S,5R)-1-hydroxy-5-methyl-2-(propan-2-yl)cyclohexane-1-carbonitrile
CID 137943740
1-Hydroxy-2-methylcyclohexane-1-carbonitrile
CID 12743656
(3S)-3-cyclohexyl-3-hydroxybutanenitrile
CID 67506067
(1R,2R,3S)-1-(cyclopropylmethyl)-2,3-dimethylyclohexanecarbonitrile
CID 11564713
(1R,2R,3S)-3-hydroxy-1-(2-hydroxypropan-2-yl)-2,3-dimethylcyclohexane-1-carbonitrile
CID 11593705
(1S,2R,3S)-1-[(S)-cyclopropyl(hydroxy)methyl]-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile
CID 12162978
(1R,2S,3R)-3-hydroxy-2,3-dimethyl-1-propylcyclohexane-1-carbonitrile
CID 12188387
3-Hydroxy-1,2,3-trimethylcyclohexane-1-carbonitrile
CID 73030503
3-t-Butyl-1-hydroxycyclohexanecarbonitrile
CID 129878498

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-3-hydroxy-1,2,3-trimethylcyclohexane-1-carbonitrile?
The IUPAC name of (1S,2R,3S)-3-hydroxy-1,2,3-trimethylcyclohexane-1-carbonitrile (CID 11615239) is (1S,2R,3S)-3-hydroxy-1,2,3-trimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for (1S,2R,3S)-3-hydroxy-1,2,3-trimethylcyclohexane-1-carbonitrile?
The canonical SMILES for (1S,2R,3S)-3-hydroxy-1,2,3-trimethylcyclohexane-1-carbonitrile is C[C@H]1[C@@](C)(O)CCC[C@]1(C)C#N.
What is the InChIKey of (1S,2R,3S)-3-hydroxy-1,2,3-trimethylcyclohexane-1-carbonitrile?
The InChIKey is STIKMSVLXLOHLE-BBBLOLIVSA-N. The full InChI is InChI=1S/C10H17NO/c1-8-9(2,7-11)5-4-6-10(8,3)12/h8,12H,4-6H2,1-3H3/t8-,9-,10+/m1/s1.
What are the key properties of (1S,2R,3S)-3-hydroxy-1,2,3-trimethylcyclohexane-1-carbonitrile?
(1S,2R,3S)-3-hydroxy-1,2,3-trimethylcyclohexane-1-carbonitrile has a molecular weight of 167.25 g/mol, XLogP of 2.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-3-hydroxy-1,2,3-trimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 11615239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).