2-hydroxy-2-[4-methylsulfanyl-2-(3-oxopropyl)phenyl]acetic acid

C12H14O4S — CID 118851199

IUPAC2-hydroxy-2-[4-methylsulfanyl-2-(3-oxopropyl)phenyl]acetic acid
SMILESCSc1ccc(C(O)C(=O)O)c(CCC=O)c1
InChIInChI=1S/C12H14O4S/c1-17-9-4-5-10(11(14)12(15)16)8(7-9)3-2-6-13/h4-7,11,14H,2-3H2,1H3,(H,15,16)
InChIKeyOEBINEZSUSBFTO-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.66
Rot. Bonds6

About 2-hydroxy-2-[4-methylsulfanyl-2-(3-oxopropyl)phenyl]acetic acid

2-hydroxy-2-[4-methylsulfanyl-2-(3-oxopropyl)phenyl]acetic acid (PubChem CID 118851199) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-hydroxy-2-[4-methylsulfanyl-2-(3-oxopropyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-[4-methylsulfanyl-2-(3-oxopropyl)phenyl]acetic acid
PubChem CID118851199
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name2-hydroxy-2-[4-methylsulfanyl-2-(3-oxopropyl)phenyl]acetic acid
SMILESCSc1ccc(C(O)C(=O)O)c(CCC=O)c1
InChIInChI=1S/C12H14O4S/c1-17-9-4-5-10(11(14)12(15)16)8(7-9)3-2-6-13/h4-7,11,14H,2-3H2,1H3,(H,15,16)
InChIKeyOEBINEZSUSBFTO-UHFFFAOYSA-N
XLogP1.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-chloropropyl)-4-methylsulfanylphenyl]-2-hydroxyacetic acid
CID 118836580
2-hydroxy-2-[2-methylsulfanyl-4-(3-oxopropyl)phenyl]acetic acid
CID 118826343
2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656672
2-hydroxy-2-[2-(3-oxopropyl)phenyl]acetic acid
CID 118852502
3-(2-fluoro-5-methylsulfanylphenyl)propanal
CID 117117792
3-(2-chloro-5-methylsulfanylphenyl)propanal
CID 117306128
2-[2-(1-bromo-2-oxopropyl)-5-methylsulfanylphenyl]-2-hydroxyacetic acid
CID 134657840
2-[2-(3-chloropropanoyl)-4-methylsulfanylphenyl]-2-hydroxyacetic acid
CID 118831083
2-hydroxy-2-[3-hydroxy-4-(3-oxopropyl)phenyl]acetic acid
CID 134657277
2-[2-chloro-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 119000816
2-[2-ethoxy-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656868
2-[3-(difluoromethyl)-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656671

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[4-methylsulfanyl-2-(3-oxopropyl)phenyl]acetic acid?
The IUPAC name of 2-hydroxy-2-[4-methylsulfanyl-2-(3-oxopropyl)phenyl]acetic acid (CID 118851199) is 2-hydroxy-2-[4-methylsulfanyl-2-(3-oxopropyl)phenyl]acetic acid.
What is the SMILES notation for 2-hydroxy-2-[4-methylsulfanyl-2-(3-oxopropyl)phenyl]acetic acid?
The canonical SMILES for 2-hydroxy-2-[4-methylsulfanyl-2-(3-oxopropyl)phenyl]acetic acid is CSc1ccc(C(O)C(=O)O)c(CCC=O)c1.
What is the InChIKey of 2-hydroxy-2-[4-methylsulfanyl-2-(3-oxopropyl)phenyl]acetic acid?
The InChIKey is OEBINEZSUSBFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-17-9-4-5-10(11(14)12(15)16)8(7-9)3-2-6-13/h4-7,11,14H,2-3H2,1H3,(H,15,16).
What are the key properties of 2-hydroxy-2-[4-methylsulfanyl-2-(3-oxopropyl)phenyl]acetic acid?
2-hydroxy-2-[4-methylsulfanyl-2-(3-oxopropyl)phenyl]acetic acid has a molecular weight of 254.31 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[4-methylsulfanyl-2-(3-oxopropyl)phenyl]acetic acid is sourced from PubChem (CID 118851199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).