2-chloro-4-(3-methoxypropylsulfanyl)benzonitrile

C11H12ClNOS — CID 63857733

IUPAC2-chloro-4-(3-methoxypropylsulfanyl)benzonitrile
SMILESCOCCCSc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C11H12ClNOS/c1-14-5-2-6-15-10-4-3-9(8-13)11(12)7-10/h3-4,7H,2,5-6H2,1H3
InChIKeyOBFGXUWMTNUFRY-UHFFFAOYSA-N
MW241.74 g/mol
LogP3.34
Rot. Bonds5

About 2-chloro-4-(3-methoxypropylsulfanyl)benzonitrile

2-chloro-4-(3-methoxypropylsulfanyl)benzonitrile (PubChem CID 63857733) has the molecular formula C11H12ClNOS and a molecular weight of 241.74 g/mol. Its IUPAC name is 2-chloro-4-(3-methoxypropylsulfanyl)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(3-methoxypropylsulfanyl)benzonitrile
PubChem CID63857733
Molecular FormulaC11H12ClNOS
Molecular Weight241.74 g/mol
Exact Mass241.03
IUPAC Name2-chloro-4-(3-methoxypropylsulfanyl)benzonitrile
SMILESCOCCCSc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C11H12ClNOS/c1-14-5-2-6-15-10-4-3-9(8-13)11(12)7-10/h3-4,7H,2,5-6H2,1H3
InChIKeyOBFGXUWMTNUFRY-UHFFFAOYSA-N
XLogP3.34
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.74
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)benzonitrile
CID 63857734
2-chloro-4-(2-methylbutylsulfanyl)benzonitrile
CID 107749368
tert-butyl 2-(3-chloro-4-cyanophenyl)sulfanylacetate
CID 116686984
2-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile
CID 62947000
2-(3-methoxypropylsulfanyl)-5-nitrobenzonitrile
CID 115501655
3-(3-methoxypropylsulfanyl)pyridazine-4-carbonitrile
CID 80515644
2-chloro-4-[[(2R)-1-methoxypropan-2-yl]amino]benzonitrile
CID 94473129
3-(3-chloro-4-methoxyphenyl)sulfanylpropan-1-ol
CID 117033419
[2-chloro-4-(2-methoxyethylsulfanyl)phenyl]methanamine
CID 62946264
2-chloro-4-(4-methylsulfanylphenyl)benzonitrile
CID 70699707
3,5-dichloro-4-(3-methoxypropylsulfanyl)aniline
CID 106891356
2-chloro-4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzonitrile
CID 62946990

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-methoxypropylsulfanyl)benzonitrile?
The IUPAC name of 2-chloro-4-(3-methoxypropylsulfanyl)benzonitrile (CID 63857733) is 2-chloro-4-(3-methoxypropylsulfanyl)benzonitrile.
What is the SMILES notation for 2-chloro-4-(3-methoxypropylsulfanyl)benzonitrile?
The canonical SMILES for 2-chloro-4-(3-methoxypropylsulfanyl)benzonitrile is COCCCSc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(3-methoxypropylsulfanyl)benzonitrile?
The InChIKey is OBFGXUWMTNUFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNOS/c1-14-5-2-6-15-10-4-3-9(8-13)11(12)7-10/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 2-chloro-4-(3-methoxypropylsulfanyl)benzonitrile?
2-chloro-4-(3-methoxypropylsulfanyl)benzonitrile has a molecular weight of 241.74 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-methoxypropylsulfanyl)benzonitrile is sourced from PubChem (CID 63857733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).