2-(3-chloro-4-cyclopropylsulfanylphenyl)acetonitrile

C11H10ClNS — CID 84789491

IUPAC2-(3-chloro-4-cyclopropylsulfanylphenyl)acetonitrile
SMILESN#CCc1ccc(SC2CC2)c(Cl)c1
InChIInChI=1S/C11H10ClNS/c12-10-7-8(5-6-13)1-4-11(10)14-9-2-3-9/h1,4,7,9H,2-3,5H2
InChIKeyDRWGOHLSJYMHOO-UHFFFAOYSA-N
MW223.73 g/mol
LogP3.66
Rot. Bonds3

About 2-(3-chloro-4-cyclopropylsulfanylphenyl)acetonitrile

2-(3-chloro-4-cyclopropylsulfanylphenyl)acetonitrile (PubChem CID 84789491) has the molecular formula C11H10ClNS and a molecular weight of 223.73 g/mol. Its IUPAC name is 2-(3-chloro-4-cyclopropylsulfanylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-cyclopropylsulfanylphenyl)acetonitrile
PubChem CID84789491
Molecular FormulaC11H10ClNS
Molecular Weight223.73 g/mol
Exact Mass223.02
IUPAC Name2-(3-chloro-4-cyclopropylsulfanylphenyl)acetonitrile
SMILESN#CCc1ccc(SC2CC2)c(Cl)c1
InChIInChI=1S/C11H10ClNS/c12-10-7-8(5-6-13)1-4-11(10)14-9-2-3-9/h1,4,7,9H,2-3,5H2
InChIKeyDRWGOHLSJYMHOO-UHFFFAOYSA-N
XLogP3.66
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.73
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-amino-3-chlorophenyl)acetonitrile
CID 18621878
3-chloro-4-cyclohexylsulfanylbenzonitrile
CID 63538450
2-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]acetonitrile
CID 84788971
2-(3-chloro-4-cyclopropylsulfonylphenyl)acetonitrile
CID 84805047
N-[(3-chloro-4-cyclohexylsulfanylphenyl)methyl]propan-1-amine
CID 81159400
4-[4-[4-(bromomethyl)-2-chlorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile
CID 163700904
[1-(3-chloro-4-cyclopropylsulfanylphenyl)cyclopropyl]methanamine
CID 117388041
2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile
CID 5004685
[2-chloro-4-(cyanomethyl)phenyl]boronic acid
CID 75485751
2-(3,5-dichloro-4-iodophenyl)acetonitrile
CID 134125339
2-chloro-4-(cyanomethyl)benzenesulfonamide
CID 83271769
2-chloro-1-cyclopropylsulfanyl-4-(1-isocyanatocyclopentyl)benzene
CID 117474103

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-cyclopropylsulfanylphenyl)acetonitrile?
The IUPAC name of 2-(3-chloro-4-cyclopropylsulfanylphenyl)acetonitrile (CID 84789491) is 2-(3-chloro-4-cyclopropylsulfanylphenyl)acetonitrile.
What is the SMILES notation for 2-(3-chloro-4-cyclopropylsulfanylphenyl)acetonitrile?
The canonical SMILES for 2-(3-chloro-4-cyclopropylsulfanylphenyl)acetonitrile is N#CCc1ccc(SC2CC2)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-cyclopropylsulfanylphenyl)acetonitrile?
The InChIKey is DRWGOHLSJYMHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNS/c12-10-7-8(5-6-13)1-4-11(10)14-9-2-3-9/h1,4,7,9H,2-3,5H2.
What are the key properties of 2-(3-chloro-4-cyclopropylsulfanylphenyl)acetonitrile?
2-(3-chloro-4-cyclopropylsulfanylphenyl)acetonitrile has a molecular weight of 223.73 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-cyclopropylsulfanylphenyl)acetonitrile is sourced from PubChem (CID 84789491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).