2-chloro-6-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile

C11H12ClNOS — CID 66105509

IUPAC2-chloro-6-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile
SMILESCC(CO)CSc1cccc(Cl)c1C#N
InChIInChI=1S/C11H12ClNOS/c1-8(6-14)7-15-11-4-2-3-10(12)9(11)5-13/h2-4,8,14H,6-7H2,1H3
InChIKeyQJCIEPGYWCZEHX-UHFFFAOYSA-N
MW241.74 g/mol
LogP2.93
Rot. Bonds4

About 2-chloro-6-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile

2-chloro-6-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile (PubChem CID 66105509) has the molecular formula C11H12ClNOS and a molecular weight of 241.74 g/mol. Its IUPAC name is 2-chloro-6-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name2-chloro-6-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile
PubChem CID66105509
Molecular FormulaC11H12ClNOS
Molecular Weight241.74 g/mol
Exact Mass241.03
IUPAC Name2-chloro-6-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile
SMILESCC(CO)CSc1cccc(Cl)c1C#N
InChIInChI=1S/C11H12ClNOS/c1-8(6-14)7-15-11-4-2-3-10(12)9(11)5-13/h2-4,8,14H,6-7H2,1H3
InChIKeyQJCIEPGYWCZEHX-UHFFFAOYSA-N
XLogP2.93
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.74
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Chloro-2-n-propylthiobenzonitrile
CID 22170933
2-Chloro-6-(methylsulfanyl)benzonitrile
CID 54197061
3-(3-Chloro-4-methylphenyl)sulfanylpropan-1-ol
CID 57956190
2-Benzylsulfanyl-6-chlorobenzonitrile
CID 60677586
Ethyl [(3-chloro-2-cyanophenyl)sulfanyl]acetate
CID 60677760
2-(3-Chloro-2-cyanophenyl)sulfanylacetic acid
CID 60701704
2-Chloro-6-ethylsulfanylbenzonitrile
CID 62497240
2-Chloro-4-(2-hydroxyethylthio)benzonitrile
CID 62945221
3-(3-Chloro-4-cyanophenyl)sulfanylpropanoic acid
CID 62945516
2-Chloro-4-(ethylthio)benzonitrile
CID 62947998
2-Chloro-4-(isopropylthio)benzonitrile
CID 62948845
4-Chloro-2-ethylsulfanylbenzonitrile
CID 63093068

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile?
The IUPAC name of 2-chloro-6-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile (CID 66105509) is 2-chloro-6-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile.
What is the SMILES notation for 2-chloro-6-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile?
The canonical SMILES for 2-chloro-6-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile is CC(CO)CSc1cccc(Cl)c1C#N.
What is the InChIKey of 2-chloro-6-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile?
The InChIKey is QJCIEPGYWCZEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNOS/c1-8(6-14)7-15-11-4-2-3-10(12)9(11)5-13/h2-4,8,14H,6-7H2,1H3.
What are the key properties of 2-chloro-6-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile?
2-chloro-6-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile has a molecular weight of 241.74 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile is sourced from PubChem (CID 66105509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).