4-chloro-2-(3-methoxyphenyl)sulfanylbenzonitrile

C14H10ClNOS — CID 63092064

IUPAC4-chloro-2-(3-methoxyphenyl)sulfanylbenzonitrile
SMILESCOc1cccc(Sc2cc(Cl)ccc2C#N)c1
InChIInChI=1S/C14H10ClNOS/c1-17-12-3-2-4-13(8-12)18-14-7-11(15)6-5-10(14)9-16/h2-8H,1H3
InChIKeyYXLGOYLGEXNHDL-UHFFFAOYSA-N
MW275.76 g/mol
LogP4.37
Rot. Bonds3

About 4-chloro-2-(3-methoxyphenyl)sulfanylbenzonitrile

4-chloro-2-(3-methoxyphenyl)sulfanylbenzonitrile (PubChem CID 63092064) has the molecular formula C14H10ClNOS and a molecular weight of 275.76 g/mol. Its IUPAC name is 4-chloro-2-(3-methoxyphenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name4-chloro-2-(3-methoxyphenyl)sulfanylbenzonitrile
PubChem CID63092064
Molecular FormulaC14H10ClNOS
Molecular Weight275.76 g/mol
Exact Mass275.02
IUPAC Name4-chloro-2-(3-methoxyphenyl)sulfanylbenzonitrile
SMILESCOc1cccc(Sc2cc(Cl)ccc2C#N)c1
InChIInChI=1S/C14H10ClNOS/c1-17-12-3-2-4-13(8-12)18-14-7-11(15)6-5-10(14)9-16/h2-8H,1H3
InChIKeyYXLGOYLGEXNHDL-UHFFFAOYSA-N
XLogP4.37
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-(3-methoxyphenyl)sulfanylaniline
CID 115469501
5-amino-2-(3-methoxyphenyl)sulfanylbenzonitrile
CID 61297850
3-chloro-6-(3-methoxyphenyl)sulfanylpyridine-2-carbonitrile
CID 133334332
3-chloro-4-(3-methoxyphenyl)sulfanylbenzoic acid
CID 63513327
5-chloro-2-[2-(3-methoxyphenoxy)ethoxy]benzonitrile
CID 22683934
4-chloro-2-methylsulfanylbenzonitrile
CID 19076710
4-methyl-2-(3-methylphenyl)sulfanylbenzonitrile
CID 63538453
2-(4-methoxyphenyl)sulfanylbenzene-1,4-dicarbonitrile
CID 10778161
4-(3-methoxyphenyl)sulfanyl-2,6-dimethylpyridine-3-carbonitrile
CID 81052296
5-(3-methoxyphenyl)sulfanyl-2-nitrobenzonitrile
CID 86220177
4-methoxy-2-(2-methoxyphenyl)sulfanylbenzonitrile
CID 81302751
2-(3-chlorophenyl)sulfanyl-5-methylbenzonitrile
CID 107930974

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-methoxyphenyl)sulfanylbenzonitrile?
The IUPAC name of 4-chloro-2-(3-methoxyphenyl)sulfanylbenzonitrile (CID 63092064) is 4-chloro-2-(3-methoxyphenyl)sulfanylbenzonitrile.
What is the SMILES notation for 4-chloro-2-(3-methoxyphenyl)sulfanylbenzonitrile?
The canonical SMILES for 4-chloro-2-(3-methoxyphenyl)sulfanylbenzonitrile is COc1cccc(Sc2cc(Cl)ccc2C#N)c1.
What is the InChIKey of 4-chloro-2-(3-methoxyphenyl)sulfanylbenzonitrile?
The InChIKey is YXLGOYLGEXNHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNOS/c1-17-12-3-2-4-13(8-12)18-14-7-11(15)6-5-10(14)9-16/h2-8H,1H3.
What are the key properties of 4-chloro-2-(3-methoxyphenyl)sulfanylbenzonitrile?
4-chloro-2-(3-methoxyphenyl)sulfanylbenzonitrile has a molecular weight of 275.76 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-methoxyphenyl)sulfanylbenzonitrile is sourced from PubChem (CID 63092064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).