5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile

C15H12ClNOS — CID 65342026

IUPAC5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CSc2cccc(Cl)c2)cc1C#N
InChIInChI=1S/C15H12ClNOS/c1-18-15-6-5-11(7-12(15)9-17)10-19-14-4-2-3-13(16)8-14/h2-8H,10H2,1H3
InChIKeyOZEDNHUCEYCDNE-UHFFFAOYSA-N
MW289.79 g/mol
LogP4.51
Rot. Bonds4

About 5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile

5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile (PubChem CID 65342026) has the molecular formula C15H12ClNOS and a molecular weight of 289.79 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
PubChem CID65342026
Molecular FormulaC15H12ClNOS
Molecular Weight289.79 g/mol
Exact Mass289.03
IUPAC Name5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CSc2cccc(Cl)c2)cc1C#N
InChIInChI=1S/C15H12ClNOS/c1-18-15-6-5-11(7-12(15)9-17)10-19-14-4-2-3-13(16)8-14/h2-8H,10H2,1H3
InChIKeyOZEDNHUCEYCDNE-UHFFFAOYSA-N
XLogP4.51
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3-hydroxyphenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 104590579
[5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxyphenyl]boronic acid
CID 62647041
4-[(3-chlorophenyl)sulfanylmethyl]benzonitrile
CID 62646634
4-benzylsulfanyl-2-methoxybenzonitrile
CID 156555292
4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791459
3-[(3-chlorophenyl)sulfanylmethyl]-5-methoxyaniline
CID 81150434
2-methoxy-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
CID 65341846
2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile
CID 113285865
5-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 79147816
5-[(2,3-dichlorophenoxy)methyl]-2-methoxybenzonitrile
CID 65344467
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methoxybenzonitrile
CID 65341795
N-[[3-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine
CID 64633313

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile (CID 65342026) is 5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile is COc1ccc(CSc2cccc(Cl)c2)cc1C#N.
What is the InChIKey of 5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile?
The InChIKey is OZEDNHUCEYCDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNOS/c1-18-15-6-5-11(7-12(15)9-17)10-19-14-4-2-3-13(16)8-14/h2-8H,10H2,1H3.
What are the key properties of 5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile?
5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile has a molecular weight of 289.79 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65342026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).