3-(3-hydroxybutan-2-ylsulfanyl)-4-(1-hydroxyethyl)benzonitrile

C13H17NO2S — CID 107772290

IUPAC3-(3-hydroxybutan-2-ylsulfanyl)-4-(1-hydroxyethyl)benzonitrile
SMILESCC(O)c1ccc(C#N)cc1SC(C)C(C)O
InChIInChI=1S/C13H17NO2S/c1-8(15)10(3)17-13-6-11(7-14)4-5-12(13)9(2)16/h4-6,8-10,15-16H,1-3H3
InChIKeyLVPKPANKWFYONO-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.47
Rot. Bonds4

About 3-(3-hydroxybutan-2-ylsulfanyl)-4-(1-hydroxyethyl)benzonitrile

3-(3-hydroxybutan-2-ylsulfanyl)-4-(1-hydroxyethyl)benzonitrile (PubChem CID 107772290) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-(3-hydroxybutan-2-ylsulfanyl)-4-(1-hydroxyethyl)benzonitrile.

Molecular Properties

Compound Name3-(3-hydroxybutan-2-ylsulfanyl)-4-(1-hydroxyethyl)benzonitrile
PubChem CID107772290
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name3-(3-hydroxybutan-2-ylsulfanyl)-4-(1-hydroxyethyl)benzonitrile
SMILESCC(O)c1ccc(C#N)cc1SC(C)C(C)O
InChIInChI=1S/C13H17NO2S/c1-8(15)10(3)17-13-6-11(7-14)4-5-12(13)9(2)16/h4-6,8-10,15-16H,1-3H3
InChIKeyLVPKPANKWFYONO-UHFFFAOYSA-N
XLogP2.47
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopentylsulfanyl-4-[(1S)-1-hydroxyethyl]benzonitrile
CID 113372987
3-(cyclopentylmethylsulfanyl)-4-[(1S)-1-hydroxyethyl]benzonitrile
CID 113372989
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
4-(1-hydroxyethyl)-3-(2-methylfuran-3-yl)sulfanylbenzonitrile
CID 114001143
4-[(1R)-1-hydroxyethyl]-3-(2-methyloxolan-3-yl)sulfanylbenzonitrile
CID 107761950
4-[(1S)-1-hydroxyethyl]-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile
CID 113373000
methyl 2-[1-[[5-cyano-2-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778455
4-[(1R)-1-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 113431913
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-[(1R)-1-hydroxyethyl]benzonitrile
CID 106927024
4-(1-hydroxyethyl)-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile
CID 136706767
3-[(2-hydroxycyclohexyl)-methylamino]-4-[(1S)-1-hydroxyethyl]benzonitrile
CID 102632839
2-(3-hydroxybutan-2-ylsulfanyl)-4-methylbenzonitrile
CID 107770612

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxybutan-2-ylsulfanyl)-4-(1-hydroxyethyl)benzonitrile?
The IUPAC name of 3-(3-hydroxybutan-2-ylsulfanyl)-4-(1-hydroxyethyl)benzonitrile (CID 107772290) is 3-(3-hydroxybutan-2-ylsulfanyl)-4-(1-hydroxyethyl)benzonitrile.
What is the SMILES notation for 3-(3-hydroxybutan-2-ylsulfanyl)-4-(1-hydroxyethyl)benzonitrile?
The canonical SMILES for 3-(3-hydroxybutan-2-ylsulfanyl)-4-(1-hydroxyethyl)benzonitrile is CC(O)c1ccc(C#N)cc1SC(C)C(C)O.
What is the InChIKey of 3-(3-hydroxybutan-2-ylsulfanyl)-4-(1-hydroxyethyl)benzonitrile?
The InChIKey is LVPKPANKWFYONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-8(15)10(3)17-13-6-11(7-14)4-5-12(13)9(2)16/h4-6,8-10,15-16H,1-3H3.
What are the key properties of 3-(3-hydroxybutan-2-ylsulfanyl)-4-(1-hydroxyethyl)benzonitrile?
3-(3-hydroxybutan-2-ylsulfanyl)-4-(1-hydroxyethyl)benzonitrile has a molecular weight of 251.35 g/mol, XLogP of 2.47, 4 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)-4-(1-hydroxyethyl)benzonitrile is sourced from PubChem (CID 107772290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).