2-[4-(2-chlorophenyl)phenyl]-2-(ethylcarbamoylsulfanyl)acetic acid

C17H16ClNO3S — CID 54353825

IUPAC2-[4-(2-chlorophenyl)phenyl]-2-(ethylcarbamoylsulfanyl)acetic acid
SMILESCCNC(=O)SC(C(=O)O)c1ccc(-c2ccccc2Cl)cc1
InChIInChI=1S/C17H16ClNO3S/c1-2-19-17(22)23-15(16(20)21)12-9-7-11(8-10-12)13-5-3-4-6-14(13)18/h3-10,15H,2H2,1H3,(H,19,22)(H,20,21)
InChIKeyUHROOROPTWOCLJ-UHFFFAOYSA-N
MW349.84 g/mol
LogP4.60
Rot. Bonds5

About 2-[4-(2-chlorophenyl)phenyl]-2-(ethylcarbamoylsulfanyl)acetic acid

2-[4-(2-chlorophenyl)phenyl]-2-(ethylcarbamoylsulfanyl)acetic acid (PubChem CID 54353825) has the molecular formula C17H16ClNO3S and a molecular weight of 349.84 g/mol. Its IUPAC name is 2-[4-(2-chlorophenyl)phenyl]-2-(ethylcarbamoylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-[4-(2-chlorophenyl)phenyl]-2-(ethylcarbamoylsulfanyl)acetic acid
PubChem CID54353825
Molecular FormulaC17H16ClNO3S
Molecular Weight349.84 g/mol
Exact Mass349.05
IUPAC Name2-[4-(2-chlorophenyl)phenyl]-2-(ethylcarbamoylsulfanyl)acetic acid
SMILESCCNC(=O)SC(C(=O)O)c1ccc(-c2ccccc2Cl)cc1
InChIInChI=1S/C17H16ClNO3S/c1-2-19-17(22)23-15(16(20)21)12-9-7-11(8-10-12)13-5-3-4-6-14(13)18/h3-10,15H,2H2,1H3,(H,19,22)(H,20,21)
InChIKeyUHROOROPTWOCLJ-UHFFFAOYSA-N
XLogP4.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-but-2-enoylsulfanyl-2-[4-(2-chlorophenyl)phenyl]acetic acid
CID 54006446
2-[4-(2-chlorophenyl)phenyl]hex-4-ynoic acid
CID 175477271
2-[1-[4-(2-chlorophenyl)phenyl]ethylsulfanyl]acetamide
CID 54454820
2-[1-[4-(2-chlorophenyl)phenyl]ethylsulfonyl]acetic acid
CID 21496294
1-[4-(2-chlorophenyl)phenyl]pent-1-yn-3-ol
CID 21322371
2-[2-chloro-4-(2-chlorophenyl)phenyl]acetic acid
CID 176516186
4-[4-(2-chlorophenyl)phenyl]-3-methylbutanoic acid
CID 82543182
1-chloro-2-(4-methylsulfanylphenyl)benzene
CID 123340563
2-[4-(2-chlorophenyl)phenyl]-N-hydroxyacetamide
CID 53315904
N-[4-(2-chlorophenyl)phenyl]-2-hydroxyacetamide
CID 54430946
methyl 2-amino-3-[4-(2-chlorophenyl)phenyl]propanoate
CID 90923119
2-[[[4-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]acetic acid
CID 134267951

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenyl)phenyl]-2-(ethylcarbamoylsulfanyl)acetic acid?
The IUPAC name of 2-[4-(2-chlorophenyl)phenyl]-2-(ethylcarbamoylsulfanyl)acetic acid (CID 54353825) is 2-[4-(2-chlorophenyl)phenyl]-2-(ethylcarbamoylsulfanyl)acetic acid.
What is the SMILES notation for 2-[4-(2-chlorophenyl)phenyl]-2-(ethylcarbamoylsulfanyl)acetic acid?
The canonical SMILES for 2-[4-(2-chlorophenyl)phenyl]-2-(ethylcarbamoylsulfanyl)acetic acid is CCNC(=O)SC(C(=O)O)c1ccc(-c2ccccc2Cl)cc1.
What is the InChIKey of 2-[4-(2-chlorophenyl)phenyl]-2-(ethylcarbamoylsulfanyl)acetic acid?
The InChIKey is UHROOROPTWOCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3S/c1-2-19-17(22)23-15(16(20)21)12-9-7-11(8-10-12)13-5-3-4-6-14(13)18/h3-10,15H,2H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 2-[4-(2-chlorophenyl)phenyl]-2-(ethylcarbamoylsulfanyl)acetic acid?
2-[4-(2-chlorophenyl)phenyl]-2-(ethylcarbamoylsulfanyl)acetic acid has a molecular weight of 349.84 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorophenyl)phenyl]-2-(ethylcarbamoylsulfanyl)acetic acid is sourced from PubChem (CID 54353825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).