3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile

C14H26N2OS — CID 79636028

IUPAC3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
SMILESCC(CO)CSC1CCCC(C#N)(NC(C)C)C1
InChIInChI=1S/C14H26N2OS/c1-11(2)16-14(10-15)6-4-5-13(7-14)18-9-12(3)8-17/h11-13,16-17H,4-9H2,1-3H3
InChIKeyGMYLAGKGLPDFCY-UHFFFAOYSA-N
MW270.44 g/mol
LogP2.55
Rot. Bonds6

About 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile

3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile (PubChem CID 79636028) has the molecular formula C14H26N2OS and a molecular weight of 270.44 g/mol. Its IUPAC name is 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
PubChem CID79636028
Molecular FormulaC14H26N2OS
Molecular Weight270.44 g/mol
Exact Mass270.18
IUPAC Name3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
SMILESCC(CO)CSC1CCCC(C#N)(NC(C)C)C1
InChIInChI=1S/C14H26N2OS/c1-11(2)16-14(10-15)6-4-5-13(7-14)18-9-12(3)8-17/h11-13,16-17H,4-9H2,1-3H3
InChIKeyGMYLAGKGLPDFCY-UHFFFAOYSA-N
XLogP2.55
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile
CID 79649995
1-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylcyclopentane-1-carbonitrile
CID 79649917
1-(propan-2-ylamino)-3-propylsulfanylcyclohexane-1-carbonitrile
CID 79637084
3-cyclopentylsulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79636871
1-(cyclopropylamino)-3-(2-methylpropylsulfanyl)cyclohexane-1-carbonitrile
CID 79636467
1-(ethylamino)-3-(2-methylpropylsulfanyl)cyclohexane-1-carbonitrile
CID 79636546
3-(3-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 107755118
ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79633506
3-(2,3-dihydroxypropylsulfanyl)-1-(methylamino)cyclopentane-1-carbonitrile
CID 79671042
3-[(3-methylphenyl)methylsulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79628656
3-(3-hydroxypropylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile
CID 79636335
3-(3-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 107771668

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile (CID 79636028) is 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile is CC(CO)CSC1CCCC(C#N)(NC(C)C)C1.
What is the InChIKey of 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The InChIKey is GMYLAGKGLPDFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2OS/c1-11(2)16-14(10-15)6-4-5-13(7-14)18-9-12(3)8-17/h11-13,16-17H,4-9H2,1-3H3.
What are the key properties of 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile has a molecular weight of 270.44 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79636028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).