2-[2-(3-chloropropyl)-3-methylsulfanylphenyl]-2-hydroxyacetic acid

C12H15ClO3S — CID 118825421

IUPAC2-[2-(3-chloropropyl)-3-methylsulfanylphenyl]-2-hydroxyacetic acid
SMILESCSc1cccc(C(O)C(=O)O)c1CCCCl
InChIInChI=1S/C12H15ClO3S/c1-17-10-6-2-4-9(11(14)12(15)16)8(10)5-3-7-13/h2,4,6,11,14H,3,5,7H2,1H3,(H,15,16)
InChIKeyDIFCXJJJPIBITE-UHFFFAOYSA-N
MW274.77 g/mol
LogP2.70
Rot. Bonds6

About 2-[2-(3-chloropropyl)-3-methylsulfanylphenyl]-2-hydroxyacetic acid

2-[2-(3-chloropropyl)-3-methylsulfanylphenyl]-2-hydroxyacetic acid (PubChem CID 118825421) has the molecular formula C12H15ClO3S and a molecular weight of 274.77 g/mol. Its IUPAC name is 2-[2-(3-chloropropyl)-3-methylsulfanylphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(3-chloropropyl)-3-methylsulfanylphenyl]-2-hydroxyacetic acid
PubChem CID118825421
Molecular FormulaC12H15ClO3S
Molecular Weight274.77 g/mol
Exact Mass274.04
IUPAC Name2-[2-(3-chloropropyl)-3-methylsulfanylphenyl]-2-hydroxyacetic acid
SMILESCSc1cccc(C(O)C(=O)O)c1CCCCl
InChIInChI=1S/C12H15ClO3S/c1-17-10-6-2-4-9(11(14)12(15)16)8(10)5-3-7-13/h2,4,6,11,14H,3,5,7H2,1H3,(H,15,16)
InChIKeyDIFCXJJJPIBITE-UHFFFAOYSA-N
XLogP2.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-chloropropyl)-3-iodophenyl]-2-hydroxyacetic acid
CID 134657421
2-[2-(3-chloropropyl)-3-formylphenyl]-2-hydroxyacetic acid
CID 118808534
2-[2-chloro-3-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
CID 119007903
2-[2,3-bis(methylsulfanyl)phenyl]-2-hydroxyacetic acid
CID 117362892
2-[2-(3-chloropropyl)-4-methylsulfanylphenyl]-2-hydroxyacetic acid
CID 118836580
2-hydroxy-2-[3-methyl-2-(3-oxopropyl)phenyl]acetic acid
CID 134657702
2-[2-(3-chloropropyl)-4-methylphenyl]-2-hydroxyacetic acid
CID 118814212
1-chloropentane;2-hydroxy-2-(2-methylphenyl)acetic acid
CID 174551173
2-[2-(3-chloro-2-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid
CID 134657065
2-[3-(chloromethyl)-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 135740724
2-[4-chloro-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
CID 134656362
2-[2-(3-chloropropyl)-5-hydroxyphenyl]-2-hydroxyacetic acid
CID 118848081

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloropropyl)-3-methylsulfanylphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(3-chloropropyl)-3-methylsulfanylphenyl]-2-hydroxyacetic acid (CID 118825421) is 2-[2-(3-chloropropyl)-3-methylsulfanylphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(3-chloropropyl)-3-methylsulfanylphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(3-chloropropyl)-3-methylsulfanylphenyl]-2-hydroxyacetic acid is CSc1cccc(C(O)C(=O)O)c1CCCCl.
What is the InChIKey of 2-[2-(3-chloropropyl)-3-methylsulfanylphenyl]-2-hydroxyacetic acid?
The InChIKey is DIFCXJJJPIBITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3S/c1-17-10-6-2-4-9(11(14)12(15)16)8(10)5-3-7-13/h2,4,6,11,14H,3,5,7H2,1H3,(H,15,16).
What are the key properties of 2-[2-(3-chloropropyl)-3-methylsulfanylphenyl]-2-hydroxyacetic acid?
2-[2-(3-chloropropyl)-3-methylsulfanylphenyl]-2-hydroxyacetic acid has a molecular weight of 274.77 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloropropyl)-3-methylsulfanylphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 118825421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).