2-[2-(carboxymethyl)phenyl]sulfanylbutanoic acid

C12H14O4S — CID 91880343

IUPAC2-[2-(carboxymethyl)phenyl]sulfanylbutanoic acid
SMILESCCC(Sc1ccccc1CC(=O)O)C(=O)O
InChIInChI=1S/C12H14O4S/c1-2-9(12(15)16)17-10-6-4-3-5-8(10)7-11(13)14/h3-6,9H,2,7H2,1H3,(H,13,14)(H,15,16)
InChIKeySROZBRMYACMJIK-UHFFFAOYSA-N
MW254.31 g/mol
LogP2.27
Rot. Bonds6

About 2-[2-(carboxymethyl)phenyl]sulfanylbutanoic acid

2-[2-(carboxymethyl)phenyl]sulfanylbutanoic acid (PubChem CID 91880343) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-[2-(carboxymethyl)phenyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[2-(carboxymethyl)phenyl]sulfanylbutanoic acid
PubChem CID91880343
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name2-[2-(carboxymethyl)phenyl]sulfanylbutanoic acid
SMILESCCC(Sc1ccccc1CC(=O)O)C(=O)O
InChIInChI=1S/C12H14O4S/c1-2-9(12(15)16)17-10-6-4-3-5-8(10)7-11(13)14/h3-6,9H,2,7H2,1H3,(H,13,14)(H,15,16)
InChIKeySROZBRMYACMJIK-UHFFFAOYSA-N
XLogP2.27
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(carboxymethyl)phenyl]sulfanylpropanoic acid
CID 10444309
2-(2-propan-2-ylsulfanylphenyl)acetic acid
CID 12533893
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
2-(2-nitrophenyl)sulfanylbutanoic acid
CID 43808907
(2S)-2-[2-(2,2-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid
CID 40803038
(2S)-2-[2-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid
CID 40803053
2-[2-(hydroperoxymethyl)phenyl]sulfanyl-4-oxopentanoic acid
CID 59927936
2-(3-aminophenyl)sulfanylbutanoic acid
CID 79133300
2-(2,1-benzothiazol-3-ylsulfanyl)butanoic acid
CID 105354875
2-[(2,3-difluorophenyl)methylsulfanyl]butanoic acid
CID 105353040
2-(1-carboxybutylsulfanyl)benzoic acid
CID 71364453
3-(2-methylphenyl)sulfanylpentan-2-one
CID 165440104

Frequently Asked Questions

What is the IUPAC name of 2-[2-(carboxymethyl)phenyl]sulfanylbutanoic acid?
The IUPAC name of 2-[2-(carboxymethyl)phenyl]sulfanylbutanoic acid (CID 91880343) is 2-[2-(carboxymethyl)phenyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-[2-(carboxymethyl)phenyl]sulfanylbutanoic acid?
The canonical SMILES for 2-[2-(carboxymethyl)phenyl]sulfanylbutanoic acid is CCC(Sc1ccccc1CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(carboxymethyl)phenyl]sulfanylbutanoic acid?
The InChIKey is SROZBRMYACMJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-2-9(12(15)16)17-10-6-4-3-5-8(10)7-11(13)14/h3-6,9H,2,7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-(carboxymethyl)phenyl]sulfanylbutanoic acid?
2-[2-(carboxymethyl)phenyl]sulfanylbutanoic acid has a molecular weight of 254.31 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carboxymethyl)phenyl]sulfanylbutanoic acid is sourced from PubChem (CID 91880343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).