2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzonitrile

C11H12ClNOS — CID 107770602

IUPAC2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzonitrile
SMILESCC(O)C(C)Sc1cccc(Cl)c1C#N
InChIInChI=1S/C11H12ClNOS/c1-7(14)8(2)15-11-5-3-4-10(12)9(11)6-13/h3-5,7-8,14H,1-2H3
InChIKeyPIOJEZVIZDKWAP-UHFFFAOYSA-N
MW241.74 g/mol
LogP3.07
Rot. Bonds3

About 2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzonitrile

2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzonitrile (PubChem CID 107770602) has the molecular formula C11H12ClNOS and a molecular weight of 241.74 g/mol. Its IUPAC name is 2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzonitrile.

Molecular Properties

Compound Name2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzonitrile
PubChem CID107770602
Molecular FormulaC11H12ClNOS
Molecular Weight241.74 g/mol
Exact Mass241.03
IUPAC Name2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzonitrile
SMILESCC(O)C(C)Sc1cccc(Cl)c1C#N
InChIInChI=1S/C11H12ClNOS/c1-7(14)8(2)15-11-5-3-4-10(12)9(11)6-13/h3-5,7-8,14H,1-2H3
InChIKeyPIOJEZVIZDKWAP-UHFFFAOYSA-N
XLogP3.07
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.74
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methylbutan-2-ylsulfanyl)-6-methylsulfanylbenzonitrile
CID 107749319
2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde
CID 107772138
2-chloro-6-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile
CID 66105509
2-chloro-6-propylsulfanylbenzonitrile
CID 62497411
2-chloro-6-(2-fluorophenyl)sulfanylbenzonitrile
CID 60677671
2-chloro-6-(2-methylbutylsulfanyl)benzonitrile
CID 107749377
2,6-bis[(2-chlorophenyl)sulfanyl]benzonitrile
CID 10249651
2-(3-chloro-2-cyanophenyl)sulfanylbenzoic acid
CID 60678540
2-chloro-6-(4-hydroxynaphthalen-1-yl)sulfanylbenzonitrile
CID 115945350
2-chloro-6-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzonitrile
CID 155534791
2-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 62497910
3-[3-chloro-2-(propylaminomethyl)phenyl]sulfanylbutan-2-ol
CID 107772202

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzonitrile?
The IUPAC name of 2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzonitrile (CID 107770602) is 2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzonitrile.
What is the SMILES notation for 2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzonitrile?
The canonical SMILES for 2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzonitrile is CC(O)C(C)Sc1cccc(Cl)c1C#N.
What is the InChIKey of 2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzonitrile?
The InChIKey is PIOJEZVIZDKWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNOS/c1-7(14)8(2)15-11-5-3-4-10(12)9(11)6-13/h3-5,7-8,14H,1-2H3.
What are the key properties of 2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzonitrile?
2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzonitrile has a molecular weight of 241.74 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzonitrile is sourced from PubChem (CID 107770602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).