2-[2-(4-chlorophenyl)ethylsulfanyl]-5-formyl-3-methoxybenzonitrile

C17H14ClNO2S — CID 57085365

IUPAC2-[2-(4-chlorophenyl)ethylsulfanyl]-5-formyl-3-methoxybenzonitrile
SMILESCOc1cc(C=O)cc(C#N)c1SCCc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO2S/c1-21-16-9-13(11-20)8-14(10-19)17(16)22-7-6-12-2-4-15(18)5-3-12/h2-5,8-9,11H,6-7H2,1H3
InChIKeyVDMISUNCHXTORP-UHFFFAOYSA-N
MW331.82 g/mol
LogP4.37
Rot. Bonds6

About 2-[2-(4-chlorophenyl)ethylsulfanyl]-5-formyl-3-methoxybenzonitrile

2-[2-(4-chlorophenyl)ethylsulfanyl]-5-formyl-3-methoxybenzonitrile (PubChem CID 57085365) has the molecular formula C17H14ClNO2S and a molecular weight of 331.82 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethylsulfanyl]-5-formyl-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethylsulfanyl]-5-formyl-3-methoxybenzonitrile
PubChem CID57085365
Molecular FormulaC17H14ClNO2S
Molecular Weight331.82 g/mol
Exact Mass331.04
IUPAC Name2-[2-(4-chlorophenyl)ethylsulfanyl]-5-formyl-3-methoxybenzonitrile
SMILESCOc1cc(C=O)cc(C#N)c1SCCc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO2S/c1-21-16-9-13(11-20)8-14(10-19)17(16)22-7-6-12-2-4-15(18)5-3-12/h2-5,8-9,11H,6-7H2,1H3
InChIKeyVDMISUNCHXTORP-UHFFFAOYSA-N
XLogP4.37
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-formyl-2-hydroxy-3-methoxybenzonitrile
CID 18359065
2-fluoro-5-[(5-formyl-2-methoxyphenoxy)methyl]benzonitrile
CID 103895057
3,5-dimethoxy-4-(3-methylbutylsulfanyl)benzaldehyde
CID 165123507
3-[(4-chlorophenyl)methoxy]-4-methoxybenzaldehyde
CID 876941
4-(4-hydroxybutylsulfanyl)-3,5-dimethoxybenzaldehyde
CID 165123531
4-(4-formyl-2-methoxyphenoxy)benzene-1,2-dicarbonitrile
CID 16762075
(4-formyl-2,6-dimethoxyphenyl) 4-chlorobenzoate
CID 820015
4-chloro-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzonitrile
CID 107743034
5-chloro-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzonitrile
CID 107743036
2-(2-cyano-4-formyl-6-methoxyphenyl)-2-hydroxyacetic acid
CID 171014104
3-(2-chloroacetyl)-5-formyl-2-methoxybenzonitrile
CID 171016592
4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791459

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethylsulfanyl]-5-formyl-3-methoxybenzonitrile?
The IUPAC name of 2-[2-(4-chlorophenyl)ethylsulfanyl]-5-formyl-3-methoxybenzonitrile (CID 57085365) is 2-[2-(4-chlorophenyl)ethylsulfanyl]-5-formyl-3-methoxybenzonitrile.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethylsulfanyl]-5-formyl-3-methoxybenzonitrile?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethylsulfanyl]-5-formyl-3-methoxybenzonitrile is COc1cc(C=O)cc(C#N)c1SCCc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethylsulfanyl]-5-formyl-3-methoxybenzonitrile?
The InChIKey is VDMISUNCHXTORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2S/c1-21-16-9-13(11-20)8-14(10-19)17(16)22-7-6-12-2-4-15(18)5-3-12/h2-5,8-9,11H,6-7H2,1H3.
What are the key properties of 2-[2-(4-chlorophenyl)ethylsulfanyl]-5-formyl-3-methoxybenzonitrile?
2-[2-(4-chlorophenyl)ethylsulfanyl]-5-formyl-3-methoxybenzonitrile has a molecular weight of 331.82 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethylsulfanyl]-5-formyl-3-methoxybenzonitrile is sourced from PubChem (CID 57085365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).