3-(3-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile

C14H26N2S — CID 107755118

IUPAC3-(3-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCC(C)CCSC1CCC(C#N)(NC(C)C)C1
InChIInChI=1S/C14H26N2S/c1-11(2)6-8-17-13-5-7-14(9-13,10-15)16-12(3)4/h11-13,16H,5-9H2,1-4H3
InChIKeyDXIPYOMHQJFGSI-UHFFFAOYSA-N
MW254.44 g/mol
LogP3.58
Rot. Bonds6

About 3-(3-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile

3-(3-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (PubChem CID 107755118) has the molecular formula C14H26N2S and a molecular weight of 254.44 g/mol. Its IUPAC name is 3-(3-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-(3-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
PubChem CID107755118
Molecular FormulaC14H26N2S
Molecular Weight254.44 g/mol
Exact Mass254.18
IUPAC Name3-(3-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCC(C)CCSC1CCC(C#N)(NC(C)C)C1
InChIInChI=1S/C14H26N2S/c1-11(2)6-8-17-13-5-7-14(9-13,10-15)16-12(3)4/h11-13,16H,5-9H2,1-4H3
InChIKeyDXIPYOMHQJFGSI-UHFFFAOYSA-N
XLogP3.58
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(propan-2-ylamino)-3-propylsulfanylcyclohexane-1-carbonitrile
CID 79637084
3-(3-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 107771668
1-(methylamino)-3-(2-methylpropylsulfanyl)cyclopentane-1-carbonitrile
CID 79649504
3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79636028
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
1-amino-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxamide
CID 107756277
3-methoxy-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79639311
1-(propan-2-ylamino)-3-(4-propan-2-ylphenyl)sulfanylcyclopentane-1-carbonitrile
CID 79644862
3-(2-methoxyethoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79638882
3-methyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 43151562

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 3-(3-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (CID 107755118) is 3-(3-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 3-(3-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 3-(3-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is CC(C)CCSC1CCC(C#N)(NC(C)C)C1.
What is the InChIKey of 3-(3-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The InChIKey is DXIPYOMHQJFGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2S/c1-11(2)6-8-17-13-5-7-14(9-13,10-15)16-12(3)4/h11-13,16H,5-9H2,1-4H3.
What are the key properties of 3-(3-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
3-(3-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile has a molecular weight of 254.44 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 107755118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).