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

C15H28N2OS — CID 79577878

IUPAC2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile
SMILESCCCNC1(C#N)CCCC1CCSCC(C)CO
InChIInChI=1S/C15H28N2OS/c1-3-8-17-15(12-16)7-4-5-14(15)6-9-19-11-13(2)10-18/h13-14,17-18H,3-11H2,1-2H3
InChIKeySXSBPHOMXYMNNR-UHFFFAOYSA-N
MW284.47 g/mol
LogP2.80
Rot. Bonds9

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

2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile (PubChem CID 79577878) has the molecular formula C15H28N2OS and a molecular weight of 284.47 g/mol. Its IUPAC name is 2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile
PubChem CID79577878
Molecular FormulaC15H28N2OS
Molecular Weight284.47 g/mol
Exact Mass284.19
IUPAC Name2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile
SMILESCCCNC1(C#N)CCCC1CCSCC(C)CO
InChIInChI=1S/C15H28N2OS/c1-3-8-17-15(12-16)7-4-5-14(15)6-9-19-11-13(2)10-18/h13-14,17-18H,3-11H2,1-2H3
InChIKeySXSBPHOMXYMNNR-UHFFFAOYSA-N
XLogP2.80
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 52.80
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-(methylamino)cyclopentane-1-carbonitrile
CID 79577410
1-(propylamino)-2-(2-propylsulfanylethyl)cyclopentane-1-carbonitrile
CID 79577245
2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79576737
2-[2-(3-methylbutan-2-ylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carbonitrile
CID 107755012
2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79576433
2-(2-butan-2-yloxyethyl)-1-(propylamino)cyclopentane-1-carbonitrile
CID 79578001
2-[2-(2-methylsulfonylethylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79576591
2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carbonitrile
CID 79576244
2-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79578195
1-(propylamino)-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentane-1-carbonitrile
CID 79576829
2-[2-(3-bromophenyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79577847
2-[2-(4-methylpiperidin-1-yl)ethyl]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79564790

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile (CID 79577878) is 2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile is CCCNC1(C#N)CCCC1CCSCC(C)CO.
What is the InChIKey of 2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile?
The InChIKey is SXSBPHOMXYMNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2OS/c1-3-8-17-15(12-16)7-4-5-14(15)6-9-19-11-13(2)10-18/h13-14,17-18H,3-11H2,1-2H3.
What are the key properties of 2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile?
2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile has a molecular weight of 284.47 g/mol, XLogP of 2.80, 9 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-(propylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 79577878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).