2-[2-(3-chloropropanoyl)-4-methylsulfanylphenyl]-2-hydroxyacetic acid

C12H13ClO4S — CID 118831083

IUPAC2-[2-(3-chloropropanoyl)-4-methylsulfanylphenyl]-2-hydroxyacetic acid
SMILESCSc1ccc(C(O)C(=O)O)c(C(=O)CCCl)c1
InChIInChI=1S/C12H13ClO4S/c1-18-7-2-3-8(11(15)12(16)17)9(6-7)10(14)4-5-13/h2-3,6,11,15H,4-5H2,1H3,(H,16,17)
InChIKeyXRBHPVSTPGURNL-UHFFFAOYSA-N
MW288.75 g/mol
LogP2.34
Rot. Bonds6

About 2-[2-(3-chloropropanoyl)-4-methylsulfanylphenyl]-2-hydroxyacetic acid

2-[2-(3-chloropropanoyl)-4-methylsulfanylphenyl]-2-hydroxyacetic acid (PubChem CID 118831083) has the molecular formula C12H13ClO4S and a molecular weight of 288.75 g/mol. Its IUPAC name is 2-[2-(3-chloropropanoyl)-4-methylsulfanylphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(3-chloropropanoyl)-4-methylsulfanylphenyl]-2-hydroxyacetic acid
PubChem CID118831083
Molecular FormulaC12H13ClO4S
Molecular Weight288.75 g/mol
Exact Mass288.02
IUPAC Name2-[2-(3-chloropropanoyl)-4-methylsulfanylphenyl]-2-hydroxyacetic acid
SMILESCSc1ccc(C(O)C(=O)O)c(C(=O)CCCl)c1
InChIInChI=1S/C12H13ClO4S/c1-18-7-2-3-8(11(15)12(16)17)9(6-7)10(14)4-5-13/h2-3,6,11,15H,4-5H2,1H3,(H,16,17)
InChIKeyXRBHPVSTPGURNL-UHFFFAOYSA-N
XLogP2.34
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-chloropropanoyl)-4-formylphenyl]-2-hydroxyacetic acid
CID 118814149
2-[2-(3-chloropropyl)-4-methylsulfanylphenyl]-2-hydroxyacetic acid
CID 118836580
2-[4-(3-chloropropanoyl)-2-fluorophenyl]-2-hydroxyacetic acid
CID 118829620
2-[2-(3-chloropropanoyl)-5-sulfanylphenyl]-2-hydroxyacetic acid
CID 118825403
2-hydroxy-2-[4-methylsulfanyl-2-(3-oxopropyl)phenyl]acetic acid
CID 118851199
2-[2-(1-bromo-2-oxopropyl)-5-methylsulfanylphenyl]-2-hydroxyacetic acid
CID 134657840
1-[2,5-bis(methylsulfanyl)phenyl]-3-bromopropan-1-one
CID 166641924
2-[4-(3-chloropropanoyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
CID 135740807
2-[2-(bromomethyl)-4-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid
CID 134656322
2-[2-(3-bromopropanoyl)-4-methoxyphenyl]-2-hydroxyacetic acid
CID 118830781
2-[5-(3-chloropropanoyl)-2-iodophenyl]-2-hydroxyacetic acid
CID 135740900
2-(4-bromo-2-propanoylphenyl)-2-hydroxyacetic acid
CID 118850226

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloropropanoyl)-4-methylsulfanylphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(3-chloropropanoyl)-4-methylsulfanylphenyl]-2-hydroxyacetic acid (CID 118831083) is 2-[2-(3-chloropropanoyl)-4-methylsulfanylphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(3-chloropropanoyl)-4-methylsulfanylphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(3-chloropropanoyl)-4-methylsulfanylphenyl]-2-hydroxyacetic acid is CSc1ccc(C(O)C(=O)O)c(C(=O)CCCl)c1.
What is the InChIKey of 2-[2-(3-chloropropanoyl)-4-methylsulfanylphenyl]-2-hydroxyacetic acid?
The InChIKey is XRBHPVSTPGURNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4S/c1-18-7-2-3-8(11(15)12(16)17)9(6-7)10(14)4-5-13/h2-3,6,11,15H,4-5H2,1H3,(H,16,17).
What are the key properties of 2-[2-(3-chloropropanoyl)-4-methylsulfanylphenyl]-2-hydroxyacetic acid?
2-[2-(3-chloropropanoyl)-4-methylsulfanylphenyl]-2-hydroxyacetic acid has a molecular weight of 288.75 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloropropanoyl)-4-methylsulfanylphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 118831083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).