2-[4-[(5-amino-2-chlorophenyl)sulfanylmethyl]phenyl]acetic acid

C15H14ClNO2S — CID 105345252

IUPAC2-[4-[(5-amino-2-chlorophenyl)sulfanylmethyl]phenyl]acetic acid
SMILESNc1ccc(Cl)c(SCc2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C15H14ClNO2S/c16-13-6-5-12(17)8-14(13)20-9-11-3-1-10(2-4-11)7-15(18)19/h1-6,8H,7,9,17H2,(H,18,19)
InChIKeyOHDMRUWWJPEZKR-UHFFFAOYSA-N
MW307.80 g/mol
LogP3.84
Rot. Bonds5

About 2-[4-[(5-amino-2-chlorophenyl)sulfanylmethyl]phenyl]acetic acid

2-[4-[(5-amino-2-chlorophenyl)sulfanylmethyl]phenyl]acetic acid (PubChem CID 105345252) has the molecular formula C15H14ClNO2S and a molecular weight of 307.80 g/mol. Its IUPAC name is 2-[4-[(5-amino-2-chlorophenyl)sulfanylmethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-amino-2-chlorophenyl)sulfanylmethyl]phenyl]acetic acid
PubChem CID105345252
Molecular FormulaC15H14ClNO2S
Molecular Weight307.80 g/mol
Exact Mass307.04
IUPAC Name2-[4-[(5-amino-2-chlorophenyl)sulfanylmethyl]phenyl]acetic acid
SMILESNc1ccc(Cl)c(SCc2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C15H14ClNO2S/c16-13-6-5-12(17)8-14(13)20-9-11-3-1-10(2-4-11)7-15(18)19/h1-6,8H,7,9,17H2,(H,18,19)
InChIKeyOHDMRUWWJPEZKR-UHFFFAOYSA-N
XLogP3.84
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]acetic acid
CID 20989536
4-chloro-3-[(4-methylphenyl)methylsulfanyl]aniline
CID 79134358
4-chloro-3-[(4-nitrophenyl)methylsulfanyl]aniline
CID 79134517
2-[4-[(2-amino-5-fluorophenyl)sulfanylmethyl]phenyl]acetic acid
CID 105345258
2-[4-(4-amino-2-chlorophenyl)phenyl]acetic acid
CID 82039332
2-[(5-amino-2-chlorophenyl)sulfanylmethyl]benzohydrazide
CID 79142609
methyl 3-[(5-amino-2-chlorophenyl)sulfanylmethyl]benzoate
CID 79133291
2-[(5-amino-2-chlorophenyl)sulfanylmethyl]furan-3-carboxylic acid
CID 79134512
3-[(5-amino-2-chlorophenyl)sulfanylmethyl]furan-2-carbohydrazide
CID 79142522
N-(5-amino-2-chlorophenyl)-2-(4-methylphenyl)acetamide
CID 43548738
5-[(5-amino-2-chlorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107881834
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-chloroaniline
CID 79133644

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-amino-2-chlorophenyl)sulfanylmethyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(5-amino-2-chlorophenyl)sulfanylmethyl]phenyl]acetic acid (CID 105345252) is 2-[4-[(5-amino-2-chlorophenyl)sulfanylmethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(5-amino-2-chlorophenyl)sulfanylmethyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(5-amino-2-chlorophenyl)sulfanylmethyl]phenyl]acetic acid is Nc1ccc(Cl)c(SCc2ccc(CC(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[(5-amino-2-chlorophenyl)sulfanylmethyl]phenyl]acetic acid?
The InChIKey is OHDMRUWWJPEZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2S/c16-13-6-5-12(17)8-14(13)20-9-11-3-1-10(2-4-11)7-15(18)19/h1-6,8H,7,9,17H2,(H,18,19).
What are the key properties of 2-[4-[(5-amino-2-chlorophenyl)sulfanylmethyl]phenyl]acetic acid?
2-[4-[(5-amino-2-chlorophenyl)sulfanylmethyl]phenyl]acetic acid has a molecular weight of 307.80 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-amino-2-chlorophenyl)sulfanylmethyl]phenyl]acetic acid is sourced from PubChem (CID 105345252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).