4-tert-butyl-2-(1-hydroxypropan-2-ylsulfanyl)cyclohexane-1-carbonitrile

C14H25NOS — CID 113373823

IUPAC4-tert-butyl-2-(1-hydroxypropan-2-ylsulfanyl)cyclohexane-1-carbonitrile
SMILESCC(CO)SC1CC(C(C)(C)C)CCC1C#N
InChIInChI=1S/C14H25NOS/c1-10(9-16)17-13-7-12(14(2,3)4)6-5-11(13)8-15/h10-13,16H,5-7,9H2,1-4H3
InChIKeyTUZAKMPHLHSTRA-UHFFFAOYSA-N
MW255.43 g/mol
LogP3.45
Rot. Bonds3

About 4-tert-butyl-2-(1-hydroxypropan-2-ylsulfanyl)cyclohexane-1-carbonitrile

4-tert-butyl-2-(1-hydroxypropan-2-ylsulfanyl)cyclohexane-1-carbonitrile (PubChem CID 113373823) has the molecular formula C14H25NOS and a molecular weight of 255.43 g/mol. Its IUPAC name is 4-tert-butyl-2-(1-hydroxypropan-2-ylsulfanyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-2-(1-hydroxypropan-2-ylsulfanyl)cyclohexane-1-carbonitrile
PubChem CID113373823
Molecular FormulaC14H25NOS
Molecular Weight255.43 g/mol
Exact Mass255.17
IUPAC Name4-tert-butyl-2-(1-hydroxypropan-2-ylsulfanyl)cyclohexane-1-carbonitrile
SMILESCC(CO)SC1CC(C(C)(C)C)CCC1C#N
InChIInChI=1S/C14H25NOS/c1-10(9-16)17-13-7-12(14(2,3)4)6-5-11(13)8-15/h10-13,16H,5-7,9H2,1-4H3
InChIKeyTUZAKMPHLHSTRA-UHFFFAOYSA-N
XLogP3.45
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-tert-butyl-2-(1-hydroxypropan-2-ylsulfanyl)cyclohexane-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

2-(3-hydroxybutan-2-ylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 107770648
tert-butyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate
CID 116687003
4-tert-butyl-2-iodocyclohexane-1-carbonitrile
CID 14510688
4-tert-butyl-2-[2-hydroxyethyl(propyl)amino]cyclohexane-1-carbonitrile
CID 61425333
2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carbonitrile
CID 43293291
2-[butan-2-yl(methyl)amino]-4-tert-butylcyclohexane-1-carbonitrile
CID 43291990
4-tert-butyl-2-propan-2-ylsulfonylcyclohexane-1-carbonitrile
CID 64691840
4-tert-butyl-2-ethoxycyclohexane-1-carbonitrile
CID 43292132
4-tert-butyl-2-[cyclopropylmethyl(ethyl)amino]cyclohexane-1-carbonitrile
CID 63956800
4-tert-butyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]cyclohexane-1-carbonitrile
CID 115985822
cis-(1R,2S)-4-tert-butylcyclohexane-1,2-diol
CID 59686945
4-tert-butyl-2-[cyclopentylmethyl(methyl)amino]cyclohexane-1-carbonitrile
CID 63632465

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(1-hydroxypropan-2-ylsulfanyl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-tert-butyl-2-(1-hydroxypropan-2-ylsulfanyl)cyclohexane-1-carbonitrile (CID 113373823) is 4-tert-butyl-2-(1-hydroxypropan-2-ylsulfanyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-tert-butyl-2-(1-hydroxypropan-2-ylsulfanyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-tert-butyl-2-(1-hydroxypropan-2-ylsulfanyl)cyclohexane-1-carbonitrile is CC(CO)SC1CC(C(C)(C)C)CCC1C#N.
What is the InChIKey of 4-tert-butyl-2-(1-hydroxypropan-2-ylsulfanyl)cyclohexane-1-carbonitrile?
The InChIKey is TUZAKMPHLHSTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NOS/c1-10(9-16)17-13-7-12(14(2,3)4)6-5-11(13)8-15/h10-13,16H,5-7,9H2,1-4H3.
What are the key properties of 4-tert-butyl-2-(1-hydroxypropan-2-ylsulfanyl)cyclohexane-1-carbonitrile?
4-tert-butyl-2-(1-hydroxypropan-2-ylsulfanyl)cyclohexane-1-carbonitrile has a molecular weight of 255.43 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(1-hydroxypropan-2-ylsulfanyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 113373823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).