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

C12H14O4S — CID 118826343

IUPAC2-hydroxy-2-[2-methylsulfanyl-4-(3-oxopropyl)phenyl]acetic acid
SMILESCSc1cc(CCC=O)ccc1C(O)C(=O)O
InChIInChI=1S/C12H14O4S/c1-17-10-7-8(3-2-6-13)4-5-9(10)11(14)12(15)16/h4-7,11,14H,2-3H2,1H3,(H,15,16)
InChIKeyVYFCEWZIROYDIO-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.66
Rot. Bonds6

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

2-hydroxy-2-[2-methylsulfanyl-4-(3-oxopropyl)phenyl]acetic acid (PubChem CID 118826343) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-hydroxy-2-[2-methylsulfanyl-4-(3-oxopropyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-[2-methylsulfanyl-4-(3-oxopropyl)phenyl]acetic acid
PubChem CID118826343
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name2-hydroxy-2-[2-methylsulfanyl-4-(3-oxopropyl)phenyl]acetic acid
SMILESCSc1cc(CCC=O)ccc1C(O)C(=O)O
InChIInChI=1S/C12H14O4S/c1-17-10-7-8(3-2-6-13)4-5-9(10)11(14)12(15)16/h4-7,11,14H,2-3H2,1H3,(H,15,16)
InChIKeyVYFCEWZIROYDIO-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-chloro-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 119000816
2-hydroxy-2-[5-(3-oxopropyl)-2-sulfanylphenyl]acetic acid
CID 134657511
2-hydroxy-2-[4-methylsulfanyl-2-(3-oxopropyl)phenyl]acetic acid
CID 118851199
2-[2-(chloromethyl)-5-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118809984
2-hydroxy-2-[2-(3-oxopropyl)phenyl]acetic acid
CID 118852502
2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656672
2-hydroxy-2-[3-methyl-2-(3-oxopropyl)phenyl]acetic acid
CID 134657702
2-[2-bromo-4-(bromomethyl)phenyl]-2-hydroxyacetic acid
CID 118990978
2-hydroxy-2-[3-hydroxy-5-(3-oxopropyl)phenyl]acetic acid
CID 134657253
2-hydroxy-2-[3-methoxy-5-(3-oxopropyl)phenyl]acetic acid
CID 134657621
2-hydroxy-2-[3-hydroxy-4-(3-oxopropyl)phenyl]acetic acid
CID 134657277
3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethyl)phenyl]propanoic acid
CID 134656647

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-methylsulfanyl-4-(3-oxopropyl)phenyl]acetic acid?
The IUPAC name of 2-hydroxy-2-[2-methylsulfanyl-4-(3-oxopropyl)phenyl]acetic acid (CID 118826343) is 2-hydroxy-2-[2-methylsulfanyl-4-(3-oxopropyl)phenyl]acetic acid.
What is the SMILES notation for 2-hydroxy-2-[2-methylsulfanyl-4-(3-oxopropyl)phenyl]acetic acid?
The canonical SMILES for 2-hydroxy-2-[2-methylsulfanyl-4-(3-oxopropyl)phenyl]acetic acid is CSc1cc(CCC=O)ccc1C(O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[2-methylsulfanyl-4-(3-oxopropyl)phenyl]acetic acid?
The InChIKey is VYFCEWZIROYDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-17-10-7-8(3-2-6-13)4-5-9(10)11(14)12(15)16/h4-7,11,14H,2-3H2,1H3,(H,15,16).
What are the key properties of 2-hydroxy-2-[2-methylsulfanyl-4-(3-oxopropyl)phenyl]acetic acid?
2-hydroxy-2-[2-methylsulfanyl-4-(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-[2-methylsulfanyl-4-(3-oxopropyl)phenyl]acetic acid is sourced from PubChem (CID 118826343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).