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

C14H17NOS — CID 113372987

IUPAC3-cyclopentylsulfanyl-4-[(1S)-1-hydroxyethyl]benzonitrile
SMILESC[C@H](O)c1ccc(C#N)cc1SC1CCCC1
InChIInChI=1S/C14H17NOS/c1-10(16)13-7-6-11(9-15)8-14(13)17-12-4-2-3-5-12/h6-8,10,12,16H,2-5H2,1H3/t10-/m0/s1
InChIKeyWTROWQCOMAXXHE-JTQLQIEISA-N
MW247.36 g/mol
LogP3.65
Rot. Bonds3

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

3-cyclopentylsulfanyl-4-[(1S)-1-hydroxyethyl]benzonitrile (PubChem CID 113372987) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is 3-cyclopentylsulfanyl-4-[(1S)-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name3-cyclopentylsulfanyl-4-[(1S)-1-hydroxyethyl]benzonitrile
PubChem CID113372987
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name3-cyclopentylsulfanyl-4-[(1S)-1-hydroxyethyl]benzonitrile
SMILESC[C@H](O)c1ccc(C#N)cc1SC1CCCC1
InChIInChI=1S/C14H17NOS/c1-10(16)13-7-6-11(9-15)8-14(13)17-12-4-2-3-5-12/h6-8,10,12,16H,2-5H2,1H3/t10-/m0/s1
InChIKeyWTROWQCOMAXXHE-JTQLQIEISA-N
XLogP3.65
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(cyclopentylmethylsulfanyl)-4-[(1S)-1-hydroxyethyl]benzonitrile
CID 113372989
3-(3-hydroxybutan-2-ylsulfanyl)-4-(1-hydroxyethyl)benzonitrile
CID 107772290
4-[(1R)-1-hydroxyethyl]-3-(2-methyloxolan-3-yl)sulfanylbenzonitrile
CID 107761950
1-(4-bromo-2-cyclohexylsulfanylphenyl)ethanol
CID 82973779
3-chloro-4-cyclohexylsulfanylbenzonitrile
CID 63538450
3-[(2-hydroxycyclohexyl)-methylamino]-4-[(1S)-1-hydroxyethyl]benzonitrile
CID 102632839
(1R)-1-(2-cyclopentylsulfanyl-5-fluorophenyl)ethanol
CID 63835814
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
4-(1-hydroxyethyl)-3-(2-methylfuran-3-yl)sulfanylbenzonitrile
CID 114001143
4-[(1R)-1-hydroxyethyl]-3-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 113372919
4-[(1S)-1-hydroxyethyl]-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile
CID 113373000
4-[(1R)-1-hydroxyethyl]-3-(3-methylpyrrolidin-1-yl)benzonitrile
CID 113372899

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentylsulfanyl-4-[(1S)-1-hydroxyethyl]benzonitrile?
The IUPAC name of 3-cyclopentylsulfanyl-4-[(1S)-1-hydroxyethyl]benzonitrile (CID 113372987) is 3-cyclopentylsulfanyl-4-[(1S)-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 3-cyclopentylsulfanyl-4-[(1S)-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 3-cyclopentylsulfanyl-4-[(1S)-1-hydroxyethyl]benzonitrile is C[C@H](O)c1ccc(C#N)cc1SC1CCCC1.
What is the InChIKey of 3-cyclopentylsulfanyl-4-[(1S)-1-hydroxyethyl]benzonitrile?
The InChIKey is WTROWQCOMAXXHE-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17NOS/c1-10(16)13-7-6-11(9-15)8-14(13)17-12-4-2-3-5-12/h6-8,10,12,16H,2-5H2,1H3/t10-/m0/s1.
What are the key properties of 3-cyclopentylsulfanyl-4-[(1S)-1-hydroxyethyl]benzonitrile?
3-cyclopentylsulfanyl-4-[(1S)-1-hydroxyethyl]benzonitrile has a molecular weight of 247.36 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentylsulfanyl-4-[(1S)-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 113372987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).