4-[3-(4-chlorophenyl)sulfinylpropoxy]benzonitrile

C16H14ClNO2S — CID 64690860

IUPAC4-[3-(4-chlorophenyl)sulfinylpropoxy]benzonitrile
SMILESN#Cc1ccc(OCCCS(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H14ClNO2S/c17-14-4-8-16(9-5-14)21(19)11-1-10-20-15-6-2-13(12-18)3-7-15/h2-9H,1,10-11H2
InChIKeyPMAZXQCJRMGUNQ-UHFFFAOYSA-N
MW319.81 g/mol
LogP3.79
Rot. Bonds6

About 4-[3-(4-chlorophenyl)sulfinylpropoxy]benzonitrile

4-[3-(4-chlorophenyl)sulfinylpropoxy]benzonitrile (PubChem CID 64690860) has the molecular formula C16H14ClNO2S and a molecular weight of 319.81 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)sulfinylpropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)sulfinylpropoxy]benzonitrile
PubChem CID64690860
Molecular FormulaC16H14ClNO2S
Molecular Weight319.81 g/mol
Exact Mass319.04
IUPAC Name4-[3-(4-chlorophenyl)sulfinylpropoxy]benzonitrile
SMILESN#Cc1ccc(OCCCS(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H14ClNO2S/c17-14-4-8-16(9-5-14)21(19)11-1-10-20-15-6-2-13(12-18)3-7-15/h2-9H,1,10-11H2
InChIKeyPMAZXQCJRMGUNQ-UHFFFAOYSA-N
XLogP3.79
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 53.79
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

3-[3-(4-fluorophenyl)sulfinylpropoxy]benzonitrile
CID 64691482
3-(4-chlorophenyl)sulfinylpropanenitrile
CID 64691273
3-(4-chlorophenyl)sulfinylpropan-1-amine
CID 58684884
4-(3-cyclopentylsulfinylpropoxy)benzonitrile
CID 64690105
argon;4-(4-chlorophenoxy)benzonitrile
CID 158538207
4-(2-chloroethoxy)benzonitrile
CID 12503864
4-(2-propylsulfinylethoxy)benzonitrile
CID 64689863
4-[3-(4-chloro-3-methylphenoxy)propoxy]benzonitrile
CID 43289616
(4-cyanophenyl) 2-(4-chlorophenoxy)acetate
CID 4810628
4-[(4-chlorophenyl)sulfinylmethyl]-3-fluorobenzonitrile
CID 64692080
CID 88918404
CID 88918404
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)sulfinylpropoxy]benzonitrile?
The IUPAC name of 4-[3-(4-chlorophenyl)sulfinylpropoxy]benzonitrile (CID 64690860) is 4-[3-(4-chlorophenyl)sulfinylpropoxy]benzonitrile.
What is the SMILES notation for 4-[3-(4-chlorophenyl)sulfinylpropoxy]benzonitrile?
The canonical SMILES for 4-[3-(4-chlorophenyl)sulfinylpropoxy]benzonitrile is N#Cc1ccc(OCCCS(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[3-(4-chlorophenyl)sulfinylpropoxy]benzonitrile?
The InChIKey is PMAZXQCJRMGUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2S/c17-14-4-8-16(9-5-14)21(19)11-1-10-20-15-6-2-13(12-18)3-7-15/h2-9H,1,10-11H2.
What are the key properties of 4-[3-(4-chlorophenyl)sulfinylpropoxy]benzonitrile?
4-[3-(4-chlorophenyl)sulfinylpropoxy]benzonitrile has a molecular weight of 319.81 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)sulfinylpropoxy]benzonitrile is sourced from PubChem (CID 64690860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).