3-(cyclopentylmethylsulfanyl)-4-[(1S)-1-hydroxyethyl]benzonitrile

C15H19NOS — CID 113372989

IUPAC3-(cyclopentylmethylsulfanyl)-4-[(1S)-1-hydroxyethyl]benzonitrile
SMILESC[C@H](O)c1ccc(C#N)cc1SCC1CCCC1
InChIInChI=1S/C15H19NOS/c1-11(17)14-7-6-13(9-16)8-15(14)18-10-12-4-2-3-5-12/h6-8,11-12,17H,2-5,10H2,1H3/t11-/m0/s1
InChIKeyOGAGFXIVYRRSEA-NSHDSACASA-N
MW261.39 g/mol
LogP3.89
Rot. Bonds4

About 3-(cyclopentylmethylsulfanyl)-4-[(1S)-1-hydroxyethyl]benzonitrile

3-(cyclopentylmethylsulfanyl)-4-[(1S)-1-hydroxyethyl]benzonitrile (PubChem CID 113372989) has the molecular formula C15H19NOS and a molecular weight of 261.39 g/mol. Its IUPAC name is 3-(cyclopentylmethylsulfanyl)-4-[(1S)-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name3-(cyclopentylmethylsulfanyl)-4-[(1S)-1-hydroxyethyl]benzonitrile
PubChem CID113372989
Molecular FormulaC15H19NOS
Molecular Weight261.39 g/mol
Exact Mass261.12
IUPAC Name3-(cyclopentylmethylsulfanyl)-4-[(1S)-1-hydroxyethyl]benzonitrile
SMILESC[C@H](O)c1ccc(C#N)cc1SCC1CCCC1
InChIInChI=1S/C15H19NOS/c1-11(17)14-7-6-13(9-16)8-15(14)18-10-12-4-2-3-5-12/h6-8,11-12,17H,2-5,10H2,1H3/t11-/m0/s1
InChIKeyOGAGFXIVYRRSEA-NSHDSACASA-N
XLogP3.89
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopentylsulfanyl-4-[(1S)-1-hydroxyethyl]benzonitrile
CID 113372987
3-(3-hydroxybutan-2-ylsulfanyl)-4-(1-hydroxyethyl)benzonitrile
CID 107772290
4-[(1R)-1-hydroxyethyl]-3-(2-methyloxolan-3-yl)sulfanylbenzonitrile
CID 107761950
methyl 2-[1-[[5-cyano-2-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778455
2-(cyclopentylmethylsulfanyl)-5-methylbenzonitrile
CID 107930985
3-[(2-hydroxycyclohexyl)-methylamino]-4-[(1S)-1-hydroxyethyl]benzonitrile
CID 102632839
4-(1-hydroxyethyl)-3-(2-methylfuran-3-yl)sulfanylbenzonitrile
CID 114001143
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
3-[cyclobutyl(3-hydroxypropyl)amino]-4-[(1S)-1-hydroxyethyl]benzonitrile
CID 102864207
4-[(1R)-1-hydroxyethyl]-3-(3-methylpyrrolidin-1-yl)benzonitrile
CID 113372899
4-[(1R)-1-hydroxyethyl]-3-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 113372919
1-[4-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
CID 106496624

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethylsulfanyl)-4-[(1S)-1-hydroxyethyl]benzonitrile?
The IUPAC name of 3-(cyclopentylmethylsulfanyl)-4-[(1S)-1-hydroxyethyl]benzonitrile (CID 113372989) is 3-(cyclopentylmethylsulfanyl)-4-[(1S)-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 3-(cyclopentylmethylsulfanyl)-4-[(1S)-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 3-(cyclopentylmethylsulfanyl)-4-[(1S)-1-hydroxyethyl]benzonitrile is C[C@H](O)c1ccc(C#N)cc1SCC1CCCC1.
What is the InChIKey of 3-(cyclopentylmethylsulfanyl)-4-[(1S)-1-hydroxyethyl]benzonitrile?
The InChIKey is OGAGFXIVYRRSEA-NSHDSACASA-N. The full InChI is InChI=1S/C15H19NOS/c1-11(17)14-7-6-13(9-16)8-15(14)18-10-12-4-2-3-5-12/h6-8,11-12,17H,2-5,10H2,1H3/t11-/m0/s1.
What are the key properties of 3-(cyclopentylmethylsulfanyl)-4-[(1S)-1-hydroxyethyl]benzonitrile?
3-(cyclopentylmethylsulfanyl)-4-[(1S)-1-hydroxyethyl]benzonitrile has a molecular weight of 261.39 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylmethylsulfanyl)-4-[(1S)-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 113372989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).