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

C14H26N2OS — CID 79576433

IUPAC2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCCC1CCSCCCO
InChIInChI=1S/C14H26N2OS/c1-12(2)16-14(11-15)7-3-5-13(14)6-10-18-9-4-8-17/h12-13,16-17H,3-10H2,1-2H3
InChIKeyHNHLOZOIKYRDHH-UHFFFAOYSA-N
MW270.44 g/mol
LogP2.55
Rot. Bonds8

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

2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (PubChem CID 79576433) has the molecular formula C14H26N2OS and a molecular weight of 270.44 g/mol. Its IUPAC name is 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
PubChem CID79576433
Molecular FormulaC14H26N2OS
Molecular Weight270.44 g/mol
Exact Mass270.18
IUPAC Name2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCCC1CCSCCCO
InChIInChI=1S/C14H26N2OS/c1-12(2)16-14(11-15)7-3-5-13(14)6-10-18-9-4-8-17/h12-13,16-17H,3-10H2,1-2H3
InChIKeyHNHLOZOIKYRDHH-UHFFFAOYSA-N
XLogP2.55
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
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

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-(methylamino)cyclopentane-1-carbonitrile
CID 79576244
2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79576737
2-[2-(2-methylsulfonylethylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79576591
2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carbonitrile
CID 79577410
2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79577878
2-[2-(oxan-4-ylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79576846
2-(2-phenylsulfanylethyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79575836
1-(propylamino)-2-(2-propylsulfanylethyl)cyclopentane-1-carbonitrile
CID 79577245
2-[2-[cyclopropyl(methyl)amino]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79565732
2-(2-pentoxyethyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79576809
2-[2-(2-bromophenyl)sulfanylethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79578175
2-[2-[cyclopropyl(propyl)amino]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79565740

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (CID 79576433) is 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is CC(C)NC1(C#N)CCCC1CCSCCCO.
What is the InChIKey of 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The InChIKey is HNHLOZOIKYRDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2OS/c1-12(2)16-14(11-15)7-3-5-13(14)6-10-18-9-4-8-17/h12-13,16-17H,3-10H2,1-2H3.
What are the key properties of 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile has a molecular weight of 270.44 g/mol, XLogP of 2.55, 8 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-(propan-2-ylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 79576433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).