3-(3-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile

C13H24N2OS — CID 107771668

IUPAC3-(3-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCC(SC(C)C(C)O)C1
InChIInChI=1S/C13H24N2OS/c1-9(2)15-13(8-14)6-5-12(7-13)17-11(4)10(3)16/h9-12,15-16H,5-7H2,1-4H3
InChIKeyYLQYSDVQCRJELI-UHFFFAOYSA-N
MW256.41 g/mol
LogP2.30
Rot. Bonds5

About 3-(3-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile

3-(3-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (PubChem CID 107771668) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is 3-(3-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-(3-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
PubChem CID107771668
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC Name3-(3-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCC(SC(C)C(C)O)C1
InChIInChI=1S/C13H24N2OS/c1-9(2)15-13(8-14)6-5-12(7-13)17-11(4)10(3)16/h9-12,15-16H,5-7H2,1-4H3
InChIKeyYLQYSDVQCRJELI-UHFFFAOYSA-N
XLogP2.30
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopentylsulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79636871
1-(ethylamino)-3-(3-methylbutan-2-ylsulfanyl)cyclopentane-1-carbonitrile
CID 107754976
3-(3-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 107755118
3-methoxy-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79639311
3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79636028
1-(propan-2-ylamino)-3-(4-propan-2-ylphenyl)sulfanylcyclopentane-1-carbonitrile
CID 79644862
1-(propan-2-ylamino)-3-propylsulfanylcyclohexane-1-carbonitrile
CID 79637084
3-methyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 43151562
3-butan-2-ylsulfanyl-1-(propylamino)cyclopentane-1-carbonitrile
CID 79650293
3-(1-methylpyrazol-4-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79649828
3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79649601
1-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclopentane-1-carbonitrile
CID 79649897

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 3-(3-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (CID 107771668) is 3-(3-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 3-(3-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 3-(3-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is CC(C)NC1(C#N)CCC(SC(C)C(C)O)C1.
What is the InChIKey of 3-(3-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The InChIKey is YLQYSDVQCRJELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-9(2)15-13(8-14)6-5-12(7-13)17-11(4)10(3)16/h9-12,15-16H,5-7H2,1-4H3.
What are the key properties of 3-(3-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
3-(3-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile has a molecular weight of 256.41 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 107771668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).