3-[(2-chlorophenyl)methylsulfinylmethyl]-4-methoxybenzonitrile

C16H14ClNO2S — CID 103291275

IUPAC3-[(2-chlorophenyl)methylsulfinylmethyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CS(=O)Cc1ccccc1Cl
InChIInChI=1S/C16H14ClNO2S/c1-20-16-7-6-12(9-18)8-14(16)11-21(19)10-13-4-2-3-5-15(13)17/h2-8H,10-11H2,1H3
InChIKeyUOLSHULJXOATFB-UHFFFAOYSA-N
MW319.81 g/mol
LogP3.67
Rot. Bonds5

About 3-[(2-chlorophenyl)methylsulfinylmethyl]-4-methoxybenzonitrile

3-[(2-chlorophenyl)methylsulfinylmethyl]-4-methoxybenzonitrile (PubChem CID 103291275) has the molecular formula C16H14ClNO2S and a molecular weight of 319.81 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfinylmethyl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfinylmethyl]-4-methoxybenzonitrile
PubChem CID103291275
Molecular FormulaC16H14ClNO2S
Molecular Weight319.81 g/mol
Exact Mass319.04
IUPAC Name3-[(2-chlorophenyl)methylsulfinylmethyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CS(=O)Cc1ccccc1Cl
InChIInChI=1S/C16H14ClNO2S/c1-20-16-7-6-12(9-18)8-14(16)11-21(19)10-13-4-2-3-5-15(13)17/h2-8H,10-11H2,1H3
InChIKeyUOLSHULJXOATFB-UHFFFAOYSA-N
XLogP3.67
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-1-methoxy-4-nitrobenzene
CID 99833053
3-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]benzonitrile
CID 99795021
3-[(2-chloro-6-formylphenoxy)methyl]-4-methoxybenzonitrile
CID 115955624
4-[(2-amino-2-methylpropyl)sulfinylmethyl]-3-chlorobenzonitrile
CID 102670782
3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzonitrile
CID 106261278
3-bromo-4-[(2-chlorophenyl)methoxy]benzonitrile
CID 20987819
2-[(2-chlorophenyl)methylsulfinyl]-1-(2-methoxyphenyl)ethanamine
CID 103290531
4-[(2,3-dichlorophenyl)methylamino]-3-methoxybenzonitrile
CID 104848307
3-(2-bromoethyl)-4-methoxybenzonitrile
CID 174578296
1-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-3,5-dimethylbenzene
CID 95329943
3-chloro-4-[[(2-chlorophenyl)methylamino]methyl]benzonitrile
CID 102663839
3-methoxy-4-(2-oxoethyl)benzonitrile
CID 77230687

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfinylmethyl]-4-methoxybenzonitrile?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfinylmethyl]-4-methoxybenzonitrile (CID 103291275) is 3-[(2-chlorophenyl)methylsulfinylmethyl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfinylmethyl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfinylmethyl]-4-methoxybenzonitrile is COc1ccc(C#N)cc1CS(=O)Cc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfinylmethyl]-4-methoxybenzonitrile?
The InChIKey is UOLSHULJXOATFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2S/c1-20-16-7-6-12(9-18)8-14(16)11-21(19)10-13-4-2-3-5-15(13)17/h2-8H,10-11H2,1H3.
What are the key properties of 3-[(2-chlorophenyl)methylsulfinylmethyl]-4-methoxybenzonitrile?
3-[(2-chlorophenyl)methylsulfinylmethyl]-4-methoxybenzonitrile has a molecular weight of 319.81 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfinylmethyl]-4-methoxybenzonitrile is sourced from PubChem (CID 103291275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).