2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carbonitrile

C12H22N2OS — CID 79576244

IUPAC2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carbonitrile
SMILESCNC1(C#N)CCCC1CCSCCCO
InChIInChI=1S/C12H22N2OS/c1-14-12(10-13)6-2-4-11(12)5-9-16-8-3-7-15/h11,14-15H,2-9H2,1H3
InChIKeyVHJIJECONKQUOZ-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.77
Rot. Bonds7

About 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carbonitrile

2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carbonitrile (PubChem CID 79576244) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carbonitrile
PubChem CID79576244
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carbonitrile
SMILESCNC1(C#N)CCCC1CCSCCCO
InChIInChI=1S/C12H22N2OS/c1-14-12(10-13)6-2-4-11(12)5-9-16-8-3-7-15/h11,14-15H,2-9H2,1H3
InChIKeyVHJIJECONKQUOZ-UHFFFAOYSA-N
XLogP1.77
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.77
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-hydroxypropylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79576433
2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79576737
2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carbonitrile
CID 79577410
2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79582454
2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carboxamide
CID 79582927
1-(methylamino)-2-[2-(oxan-4-ylsulfanyl)ethyl]cyclopentane-1-carbonitrile
CID 79576589
1-(propylamino)-2-(2-propylsulfanylethyl)cyclopentane-1-carbonitrile
CID 79577245
3-(3-hydroxypropylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile
CID 79636335
[1-(methylamino)-2-(2-pentylsulfanylethyl)cyclopentyl]methanol
CID 107764649
2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79577878
2-[2-(2-methylsulfonylethylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79576591
2-[2-(2,2-difluoroethoxy)ethyl]-1-(methylamino)cyclopentane-1-carbonitrile
CID 82006574

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carbonitrile (CID 79576244) is 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carbonitrile is CNC1(C#N)CCCC1CCSCCCO.
What is the InChIKey of 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carbonitrile?
The InChIKey is VHJIJECONKQUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-14-12(10-13)6-2-4-11(12)5-9-16-8-3-7-15/h11,14-15H,2-9H2,1H3.
What are the key properties of 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carbonitrile?
2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carbonitrile has a molecular weight of 242.39 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 79576244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).