2-(4-chlorobutan-2-ylsulfanyl)benzonitrile

C11H12ClNS — CID 66135848

IUPAC2-(4-chlorobutan-2-ylsulfanyl)benzonitrile
SMILESCC(CCCl)Sc1ccccc1C#N
InChIInChI=1S/C11H12ClNS/c1-9(6-7-12)14-11-5-3-2-4-10(11)8-13/h2-5,9H,6-7H2,1H3
InChIKeyZEWPIUUTZNEKIW-UHFFFAOYSA-N
MW225.74 g/mol
LogP3.67
Rot. Bonds4

About 2-(4-chlorobutan-2-ylsulfanyl)benzonitrile

2-(4-chlorobutan-2-ylsulfanyl)benzonitrile (PubChem CID 66135848) has the molecular formula C11H12ClNS and a molecular weight of 225.74 g/mol. Its IUPAC name is 2-(4-chlorobutan-2-ylsulfanyl)benzonitrile.

Molecular Properties

Compound Name2-(4-chlorobutan-2-ylsulfanyl)benzonitrile
PubChem CID66135848
Molecular FormulaC11H12ClNS
Molecular Weight225.74 g/mol
Exact Mass225.04
IUPAC Name2-(4-chlorobutan-2-ylsulfanyl)benzonitrile
SMILESCC(CCCl)Sc1ccccc1C#N
InChIInChI=1S/C11H12ClNS/c1-9(6-7-12)14-11-5-3-2-4-10(11)8-13/h2-5,9H,6-7H2,1H3
InChIKeyZEWPIUUTZNEKIW-UHFFFAOYSA-N
XLogP3.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.74
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-propan-2-ylsulfanylbenzonitrile
CID 18915796
2-(4-chlorobutan-2-ylsulfanyl)quinoline-4-carbonitrile
CID 66138989
2-bromo-4-(4-chlorobutan-2-ylsulfanyl)benzonitrile
CID 107280477
4-(4-chlorobutan-2-ylsulfanyl)-3-nitrobenzonitrile
CID 66137883
2-(propan-2-yldisulfanyl)benzonitrile
CID 141270751
2-(2-cyanophenyl)sulfanyl-3-methylbutanoic acid
CID 105355329
1-chloro-3-(4-chlorobutan-2-ylsulfanyl)-2-nitrobenzene
CID 104839292
2-(4-chlorobutan-2-ylsulfanyl)pyridine-4-carbonitrile
CID 66136310
2-(trichloromethylsulfanyl)benzonitrile
CID 21224770
2-[(2-cyanophenyl)tetrasulfanyl]benzonitrile
CID 54276832
2-(4-chlorobutan-2-ylsulfanyl)-6-methylpyrimidine-4-carbonitrile
CID 107552192
2-(2-methylsulfanylphenyl)benzonitrile
CID 56776794

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutan-2-ylsulfanyl)benzonitrile?
The IUPAC name of 2-(4-chlorobutan-2-ylsulfanyl)benzonitrile (CID 66135848) is 2-(4-chlorobutan-2-ylsulfanyl)benzonitrile.
What is the SMILES notation for 2-(4-chlorobutan-2-ylsulfanyl)benzonitrile?
The canonical SMILES for 2-(4-chlorobutan-2-ylsulfanyl)benzonitrile is CC(CCCl)Sc1ccccc1C#N.
What is the InChIKey of 2-(4-chlorobutan-2-ylsulfanyl)benzonitrile?
The InChIKey is ZEWPIUUTZNEKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNS/c1-9(6-7-12)14-11-5-3-2-4-10(11)8-13/h2-5,9H,6-7H2,1H3.
What are the key properties of 2-(4-chlorobutan-2-ylsulfanyl)benzonitrile?
2-(4-chlorobutan-2-ylsulfanyl)benzonitrile has a molecular weight of 225.74 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutan-2-ylsulfanyl)benzonitrile is sourced from PubChem (CID 66135848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).