2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carbonitrile

C13H24N2OS — CID 79577410

IUPAC2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carbonitrile
SMILESCNC1(C#N)CCCC1CCSCC(C)CO
InChIInChI=1S/C13H24N2OS/c1-11(8-16)9-17-7-5-12-4-3-6-13(12,10-14)15-2/h11-12,15-16H,3-9H2,1-2H3
InChIKeySPBPDHJBWHPVKH-UHFFFAOYSA-N
MW256.41 g/mol
LogP2.02
Rot. Bonds7

About 2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carbonitrile

2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carbonitrile (PubChem CID 79577410) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is 2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carbonitrile
PubChem CID79577410
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC Name2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carbonitrile
SMILESCNC1(C#N)CCCC1CCSCC(C)CO
InChIInChI=1S/C13H24N2OS/c1-11(8-16)9-17-7-5-12-4-3-6-13(12,10-14)15-2/h11-12,15-16H,3-9H2,1-2H3
InChIKeySPBPDHJBWHPVKH-UHFFFAOYSA-N
XLogP2.02
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79577878
2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carbonitrile
CID 79576244
2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79576433
2-[2-(2-methylsulfonylethylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79576591
1-(methylamino)-2-[2-(oxan-4-ylsulfanyl)ethyl]cyclopentane-1-carbonitrile
CID 79576589
methyl 1-(cyclopropylamino)-2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]cyclopentane-1-carboxylate
CID 79555486
2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79576737
1-(propylamino)-2-(2-propylsulfanylethyl)cyclopentane-1-carbonitrile
CID 79577245
2-[2-(oxan-4-ylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79576846
1-(methylamino)-2-[2-(2-propan-2-yloxyethoxy)ethyl]cyclopentane-1-carbonitrile
CID 79572611
3-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-2-methylpropan-1-ol
CID 66474169
2-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carbonitrile
CID 79577396

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carbonitrile (CID 79577410) is 2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carbonitrile is CNC1(C#N)CCCC1CCSCC(C)CO.
What is the InChIKey of 2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carbonitrile?
The InChIKey is SPBPDHJBWHPVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-11(8-16)9-17-7-5-12-4-3-6-13(12,10-14)15-2/h11-12,15-16H,3-9H2,1-2H3.
What are the key properties of 2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carbonitrile?
2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carbonitrile has a molecular weight of 256.41 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 79577410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).