2-[4-chloro-2-[4-(1-cyanoethyl)phenyl]sulfanylphenyl]acetic acid

C17H14ClNO2S — CID 70588927

IUPAC2-[4-chloro-2-[4-(1-cyanoethyl)phenyl]sulfanylphenyl]acetic acid
SMILESCC(C#N)c1ccc(Sc2cc(Cl)ccc2CC(=O)O)cc1
InChIInChI=1S/C17H14ClNO2S/c1-11(10-19)12-3-6-15(7-4-12)22-16-9-14(18)5-2-13(16)8-17(20)21/h2-7,9,11H,8H2,1H3,(H,20,21)
InChIKeyCSTYWYXSLLVSGR-UHFFFAOYSA-N
MW331.82 g/mol
LogP4.75
Rot. Bonds5

About 2-[4-chloro-2-[4-(1-cyanoethyl)phenyl]sulfanylphenyl]acetic acid

2-[4-chloro-2-[4-(1-cyanoethyl)phenyl]sulfanylphenyl]acetic acid (PubChem CID 70588927) has the molecular formula C17H14ClNO2S and a molecular weight of 331.82 g/mol. Its IUPAC name is 2-[4-chloro-2-[4-(1-cyanoethyl)phenyl]sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[4-(1-cyanoethyl)phenyl]sulfanylphenyl]acetic acid
PubChem CID70588927
Molecular FormulaC17H14ClNO2S
Molecular Weight331.82 g/mol
Exact Mass331.04
IUPAC Name2-[4-chloro-2-[4-(1-cyanoethyl)phenyl]sulfanylphenyl]acetic acid
SMILESCC(C#N)c1ccc(Sc2cc(Cl)ccc2CC(=O)O)cc1
InChIInChI=1S/C17H14ClNO2S/c1-11(10-19)12-3-6-15(7-4-12)22-16-9-14(18)5-2-13(16)8-17(20)21/h2-7,9,11H,8H2,1H3,(H,20,21)
InChIKeyCSTYWYXSLLVSGR-UHFFFAOYSA-N
XLogP4.75
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]acetic acid
CID 12957639
methyl 2-[5-(1-cyanoethyl)-2-phenylsulfanylphenyl]acetate
CID 86031473
2-[5-(4-chlorophenyl)sulfanyl-2-cyanophenyl]acetic acid
CID 91876764
5-chloro-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile
CID 63537773
1-(4-chloro-2-phenylsulfanylphenyl)-N-methylmethanamine
CID 114863888
2-[4-(4-chlorophenyl)sulfanyl-3-methylphenyl]acetic acid
CID 91876934
2-[4-(carboxymethyl)phenyl]sulfanyl-5-chlorobenzoic acid
CID 91876940
2-[5-nitro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid
CID 826760
2-[2-[2-(1-cyanoethyl)phenyl]sulfanylphenyl]acetic acid
CID 70579669
2-[5-cyano-2-(4-hydroxyphenyl)sulfanylphenyl]acetic acid
CID 91879606
N-[[4-chloro-2-(4-fluorophenyl)sulfanylphenyl]methyl]ethanamine
CID 114864036
2-[4-chloro-2-(3-fluorophenyl)sulfanylphenyl]acetonitrile
CID 21416194

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[4-(1-cyanoethyl)phenyl]sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-chloro-2-[4-(1-cyanoethyl)phenyl]sulfanylphenyl]acetic acid (CID 70588927) is 2-[4-chloro-2-[4-(1-cyanoethyl)phenyl]sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[4-(1-cyanoethyl)phenyl]sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[4-(1-cyanoethyl)phenyl]sulfanylphenyl]acetic acid is CC(C#N)c1ccc(Sc2cc(Cl)ccc2CC(=O)O)cc1.
What is the InChIKey of 2-[4-chloro-2-[4-(1-cyanoethyl)phenyl]sulfanylphenyl]acetic acid?
The InChIKey is CSTYWYXSLLVSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2S/c1-11(10-19)12-3-6-15(7-4-12)22-16-9-14(18)5-2-13(16)8-17(20)21/h2-7,9,11H,8H2,1H3,(H,20,21).
What are the key properties of 2-[4-chloro-2-[4-(1-cyanoethyl)phenyl]sulfanylphenyl]acetic acid?
2-[4-chloro-2-[4-(1-cyanoethyl)phenyl]sulfanylphenyl]acetic acid has a molecular weight of 331.82 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[4-(1-cyanoethyl)phenyl]sulfanylphenyl]acetic acid is sourced from PubChem (CID 70588927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).