1-(1-hydroxy-3-methylsulfanylpropyl)-4-propan-2-ylcyclohexane-1-carbonitrile

C14H25NOS — CID 79131709

IUPAC1-(1-hydroxy-3-methylsulfanylpropyl)-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCSCCC(O)C1(C#N)CCC(C(C)C)CC1
InChIInChI=1S/C14H25NOS/c1-11(2)12-4-7-14(10-15,8-5-12)13(16)6-9-17-3/h11-13,16H,4-9H2,1-3H3
InChIKeyQVMCMWFASFWXDN-UHFFFAOYSA-N
MW255.43 g/mol
LogP3.46
Rot. Bonds5

About 1-(1-hydroxy-3-methylsulfanylpropyl)-4-propan-2-ylcyclohexane-1-carbonitrile

1-(1-hydroxy-3-methylsulfanylpropyl)-4-propan-2-ylcyclohexane-1-carbonitrile (PubChem CID 79131709) has the molecular formula C14H25NOS and a molecular weight of 255.43 g/mol. Its IUPAC name is 1-(1-hydroxy-3-methylsulfanylpropyl)-4-propan-2-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-hydroxy-3-methylsulfanylpropyl)-4-propan-2-ylcyclohexane-1-carbonitrile
PubChem CID79131709
Molecular FormulaC14H25NOS
Molecular Weight255.43 g/mol
Exact Mass255.17
IUPAC Name1-(1-hydroxy-3-methylsulfanylpropyl)-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCSCCC(O)C1(C#N)CCC(C(C)C)CC1
InChIInChI=1S/C14H25NOS/c1-11(2)12-4-7-14(10-15,8-5-12)13(16)6-9-17-3/h11-13,16H,4-9H2,1-3H3
InChIKeyQVMCMWFASFWXDN-UHFFFAOYSA-N
XLogP3.46
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-ethylsulfanyl-1-hydroxypropyl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 116505112
1-[cycloheptyl(hydroxy)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79128745
1-(1-hydroxypentyl)-4-propylcyclohexane-1-carbonitrile
CID 79132042
1-[hydroxy-(5-methylthiophen-2-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79137151
1-(1-hydroxy-4-propan-2-ylcyclohexyl)cyclobutane-1-carbonitrile
CID 79129220
1-(1-hydroxypentyl)-3-methylcyclopentane-1-carbonitrile
CID 79131922
1-(1-hydroxyethyl)-4-methylcyclohexane-1-carbonitrile
CID 79133151
1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79133079
1-(1-hydroxy-3-phenylpropyl)-4-methylcyclohexane-1-carbonitrile
CID 79132037
3-ethyl-1-(1-hydroxypentyl)cyclopentane-1-carbonitrile
CID 79131475
1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile
CID 104772095
1-(4-hydroxy-2,6-dimethylheptan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 114867143

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-3-methylsulfanylpropyl)-4-propan-2-ylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(1-hydroxy-3-methylsulfanylpropyl)-4-propan-2-ylcyclohexane-1-carbonitrile (CID 79131709) is 1-(1-hydroxy-3-methylsulfanylpropyl)-4-propan-2-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(1-hydroxy-3-methylsulfanylpropyl)-4-propan-2-ylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(1-hydroxy-3-methylsulfanylpropyl)-4-propan-2-ylcyclohexane-1-carbonitrile is CSCCC(O)C1(C#N)CCC(C(C)C)CC1.
What is the InChIKey of 1-(1-hydroxy-3-methylsulfanylpropyl)-4-propan-2-ylcyclohexane-1-carbonitrile?
The InChIKey is QVMCMWFASFWXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NOS/c1-11(2)12-4-7-14(10-15,8-5-12)13(16)6-9-17-3/h11-13,16H,4-9H2,1-3H3.
What are the key properties of 1-(1-hydroxy-3-methylsulfanylpropyl)-4-propan-2-ylcyclohexane-1-carbonitrile?
1-(1-hydroxy-3-methylsulfanylpropyl)-4-propan-2-ylcyclohexane-1-carbonitrile has a molecular weight of 255.43 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-3-methylsulfanylpropyl)-4-propan-2-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79131709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).