2-hydroxy-2-(3-methylsulfanyl-4-propanoylphenyl)acetic acid

C12H14O4S — CID 134657808

IUPAC2-hydroxy-2-(3-methylsulfanyl-4-propanoylphenyl)acetic acid
SMILESCCC(=O)c1ccc(C(O)C(=O)O)cc1SC
InChIInChI=1S/C12H14O4S/c1-3-9(13)8-5-4-7(6-10(8)17-2)11(14)12(15)16/h4-6,11,14H,3H2,1-2H3,(H,15,16)
InChIKeyJHSDTXRZSSAGAA-UHFFFAOYSA-N
MW254.31 g/mol
LogP2.12
Rot. Bonds5

About 2-hydroxy-2-(3-methylsulfanyl-4-propanoylphenyl)acetic acid

2-hydroxy-2-(3-methylsulfanyl-4-propanoylphenyl)acetic acid (PubChem CID 134657808) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-hydroxy-2-(3-methylsulfanyl-4-propanoylphenyl)acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-(3-methylsulfanyl-4-propanoylphenyl)acetic acid
PubChem CID134657808
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name2-hydroxy-2-(3-methylsulfanyl-4-propanoylphenyl)acetic acid
SMILESCCC(=O)c1ccc(C(O)C(=O)O)cc1SC
InChIInChI=1S/C12H14O4S/c1-3-9(13)8-5-4-7(6-10(8)17-2)11(14)12(15)16/h4-6,11,14H,3H2,1-2H3,(H,15,16)
InChIKeyJHSDTXRZSSAGAA-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

1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one
CID 118826726
2-hydroxy-2-(3-propanoyl-4-sulfanylphenyl)acetic acid
CID 118844351
2-hydroxy-2-(2-methylsulfanyl-5-propanoylphenyl)acetic acid
CID 119013866
(2R)-2-(3,4-diethylphenyl)-2-hydroxyacetic acid
CID 57059044
2-[5-(bromomethyl)-2-propanoylphenyl]-2-hydroxyacetic acid
CID 134656297
2-hydroxy-2-(3-iodo-5-propanoylphenyl)acetic acid
CID 134657433
1-(4-methylsulfanylnaphthalen-1-yl)propan-1-one
CID 15650188
4-methylsulfanyl-2-propanoylbenzoic acid
CID 134649977
2-(2-chloro-3-propanoylphenyl)-2-hydroxyacetic acid
CID 118991203
2-(4-bromo-2-propanoylphenyl)-2-hydroxyacetic acid
CID 118850226
2-[4-(3-chloropropanoyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
CID 135740807
2-[3-(3-bromopropanoyl)-4-methylphenyl]-2-hydroxyacetic acid
CID 135741178

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(3-methylsulfanyl-4-propanoylphenyl)acetic acid?
The IUPAC name of 2-hydroxy-2-(3-methylsulfanyl-4-propanoylphenyl)acetic acid (CID 134657808) is 2-hydroxy-2-(3-methylsulfanyl-4-propanoylphenyl)acetic acid.
What is the SMILES notation for 2-hydroxy-2-(3-methylsulfanyl-4-propanoylphenyl)acetic acid?
The canonical SMILES for 2-hydroxy-2-(3-methylsulfanyl-4-propanoylphenyl)acetic acid is CCC(=O)c1ccc(C(O)C(=O)O)cc1SC.
What is the InChIKey of 2-hydroxy-2-(3-methylsulfanyl-4-propanoylphenyl)acetic acid?
The InChIKey is JHSDTXRZSSAGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-3-9(13)8-5-4-7(6-10(8)17-2)11(14)12(15)16/h4-6,11,14H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-hydroxy-2-(3-methylsulfanyl-4-propanoylphenyl)acetic acid?
2-hydroxy-2-(3-methylsulfanyl-4-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-(3-methylsulfanyl-4-propanoylphenyl)acetic acid is sourced from PubChem (CID 134657808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).