2-hydroxy-2-(2-methylsulfanyl-5-propanoylphenyl)acetic acid

C12H14O4S — CID 119013866

IUPAC2-hydroxy-2-(2-methylsulfanyl-5-propanoylphenyl)acetic acid
SMILESCCC(=O)c1ccc(SC)c(C(O)C(=O)O)c1
InChIInChI=1S/C12H14O4S/c1-3-9(13)7-4-5-10(17-2)8(6-7)11(14)12(15)16/h4-6,11,14H,3H2,1-2H3,(H,15,16)
InChIKeyNEUSSXFKXVFUFN-UHFFFAOYSA-N
MW254.31 g/mol
LogP2.12
Rot. Bonds5

About 2-hydroxy-2-(2-methylsulfanyl-5-propanoylphenyl)acetic acid

2-hydroxy-2-(2-methylsulfanyl-5-propanoylphenyl)acetic acid (PubChem CID 119013866) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-hydroxy-2-(2-methylsulfanyl-5-propanoylphenyl)acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-(2-methylsulfanyl-5-propanoylphenyl)acetic acid
PubChem CID119013866
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name2-hydroxy-2-(2-methylsulfanyl-5-propanoylphenyl)acetic acid
SMILESCCC(=O)c1ccc(SC)c(C(O)C(=O)O)c1
InChIInChI=1S/C12H14O4S/c1-3-9(13)7-4-5-10(17-2)8(6-7)11(14)12(15)16/h4-6,11,14H,3H2,1-2H3,(H,15,16)
InChIKeyNEUSSXFKXVFUFN-UHFFFAOYSA-N
XLogP2.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-2-(2-iodo-4-propanoylphenyl)acetic acid
CID 134657448
2-hydroxy-2-(3-methylsulfanyl-4-propanoylphenyl)acetic acid
CID 134657808
1-(4-chloro-3-methylsulfanylphenyl)propan-1-one
CID 118854904
2-[5-(1-chloro-2-oxopropyl)-2-methylsulfanylphenyl]-2-hydroxyacetic acid
CID 134657863
1-[4-methylsulfanyl-3-(trifluoromethoxy)phenyl]propan-1-one
CID 166640870
2-(4-bromo-2-propanoylphenyl)-2-hydroxyacetic acid
CID 118850226
2-[5-(3-bromopropanoyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
CID 135741133
2-[5-(3-chloropropanoyl)-2-iodophenyl]-2-hydroxyacetic acid
CID 135740900
2-[5-(bromomethyl)-2-propanoylphenyl]-2-hydroxyacetic acid
CID 134656297
2-[4-(3-chloropropanoyl)-2-fluorophenyl]-2-hydroxyacetic acid
CID 118829620
2-hydroxy-2-(3-iodo-5-propanoylphenyl)acetic acid
CID 134657433
2-[2,3-bis(methylsulfanyl)phenyl]-2-hydroxyacetic acid
CID 117362892

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(2-methylsulfanyl-5-propanoylphenyl)acetic acid?
The IUPAC name of 2-hydroxy-2-(2-methylsulfanyl-5-propanoylphenyl)acetic acid (CID 119013866) is 2-hydroxy-2-(2-methylsulfanyl-5-propanoylphenyl)acetic acid.
What is the SMILES notation for 2-hydroxy-2-(2-methylsulfanyl-5-propanoylphenyl)acetic acid?
The canonical SMILES for 2-hydroxy-2-(2-methylsulfanyl-5-propanoylphenyl)acetic acid is CCC(=O)c1ccc(SC)c(C(O)C(=O)O)c1.
What is the InChIKey of 2-hydroxy-2-(2-methylsulfanyl-5-propanoylphenyl)acetic acid?
The InChIKey is NEUSSXFKXVFUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-3-9(13)7-4-5-10(17-2)8(6-7)11(14)12(15)16/h4-6,11,14H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-hydroxy-2-(2-methylsulfanyl-5-propanoylphenyl)acetic acid?
2-hydroxy-2-(2-methylsulfanyl-5-propanoylphenyl)acetic acid has a molecular weight of 254.31 g/mol, XLogP of 2.12, 5 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-5-propanoylphenyl)acetic acid is sourced from PubChem (CID 119013866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).