2-hydroxy-2-[5-(3-oxopropyl)-2-sulfanylphenyl]acetic acid

C11H12O4S — CID 134657511

IUPAC2-hydroxy-2-[5-(3-oxopropyl)-2-sulfanylphenyl]acetic acid
SMILESO=CCCc1ccc(S)c(C(O)C(=O)O)c1
InChIInChI=1S/C11H12O4S/c12-5-1-2-7-3-4-9(16)8(6-7)10(13)11(14)15/h3-6,10,13,16H,1-2H2,(H,14,15)
InChIKeyOIJIDZPPCQOXJR-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.22
Rot. Bonds5

About 2-hydroxy-2-[5-(3-oxopropyl)-2-sulfanylphenyl]acetic acid

2-hydroxy-2-[5-(3-oxopropyl)-2-sulfanylphenyl]acetic acid (PubChem CID 134657511) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is 2-hydroxy-2-[5-(3-oxopropyl)-2-sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-[5-(3-oxopropyl)-2-sulfanylphenyl]acetic acid
PubChem CID134657511
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name2-hydroxy-2-[5-(3-oxopropyl)-2-sulfanylphenyl]acetic acid
SMILESO=CCCc1ccc(S)c(C(O)C(=O)O)c1
InChIInChI=1S/C11H12O4S/c12-5-1-2-7-3-4-9(16)8(6-7)10(13)11(14)15/h3-6,10,13,16H,1-2H2,(H,14,15)
InChIKeyOIJIDZPPCQOXJR-UHFFFAOYSA-N
XLogP1.22
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(chloromethyl)-5-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118809984
2-[2-chloro-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 119000816
2-hydroxy-2-[2-methylsulfanyl-4-(3-oxopropyl)phenyl]acetic acid
CID 118826343
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-hydroxy-5-(3-oxopropyl)phenyl]acetic acid
CID 134657253
2-hydroxy-2-[4-methylsulfanyl-2-(3-oxopropyl)phenyl]acetic acid
CID 118851199
2-hydroxy-2-[3-methyl-2-(3-oxopropyl)phenyl]acetic acid
CID 134657702
3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethyl)phenyl]propanoic acid
CID 134656647
2-[3-(difluoromethyl)-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656671
2-[2-amino-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 119000084
2-hydroxy-2-[3-methoxy-5-(3-oxopropyl)phenyl]acetic acid
CID 134657621

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[5-(3-oxopropyl)-2-sulfanylphenyl]acetic acid?
The IUPAC name of 2-hydroxy-2-[5-(3-oxopropyl)-2-sulfanylphenyl]acetic acid (CID 134657511) is 2-hydroxy-2-[5-(3-oxopropyl)-2-sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-hydroxy-2-[5-(3-oxopropyl)-2-sulfanylphenyl]acetic acid?
The canonical SMILES for 2-hydroxy-2-[5-(3-oxopropyl)-2-sulfanylphenyl]acetic acid is O=CCCc1ccc(S)c(C(O)C(=O)O)c1.
What is the InChIKey of 2-hydroxy-2-[5-(3-oxopropyl)-2-sulfanylphenyl]acetic acid?
The InChIKey is OIJIDZPPCQOXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S/c12-5-1-2-7-3-4-9(16)8(6-7)10(13)11(14)15/h3-6,10,13,16H,1-2H2,(H,14,15).
What are the key properties of 2-hydroxy-2-[5-(3-oxopropyl)-2-sulfanylphenyl]acetic acid?
2-hydroxy-2-[5-(3-oxopropyl)-2-sulfanylphenyl]acetic acid has a molecular weight of 240.28 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[5-(3-oxopropyl)-2-sulfanylphenyl]acetic acid is sourced from PubChem (CID 134657511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).