2-(3-methoxycarbonyl-2-sulfanylphenyl)acetic acid

C10H10O4S — CID 91874273

IUPAC2-(3-methoxycarbonyl-2-sulfanylphenyl)acetic acid
SMILESCOC(=O)c1cccc(CC(=O)O)c1S
InChIInChI=1S/C10H10O4S/c1-14-10(13)7-4-2-3-6(9(7)15)5-8(11)12/h2-4,15H,5H2,1H3,(H,11,12)
InChIKeyJGWAJBKTRLGHLR-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.39
Rot. Bonds3

About 2-(3-methoxycarbonyl-2-sulfanylphenyl)acetic acid

2-(3-methoxycarbonyl-2-sulfanylphenyl)acetic acid (PubChem CID 91874273) has the molecular formula C10H10O4S and a molecular weight of 226.25 g/mol. Its IUPAC name is 2-(3-methoxycarbonyl-2-sulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-(3-methoxycarbonyl-2-sulfanylphenyl)acetic acid
PubChem CID91874273
Molecular FormulaC10H10O4S
Molecular Weight226.25 g/mol
Exact Mass226.03
IUPAC Name2-(3-methoxycarbonyl-2-sulfanylphenyl)acetic acid
SMILESCOC(=O)c1cccc(CC(=O)O)c1S
InChIInChI=1S/C10H10O4S/c1-14-10(13)7-4-2-3-6(9(7)15)5-8(11)12/h2-4,15H,5H2,1H3,(H,11,12)
InChIKeyJGWAJBKTRLGHLR-UHFFFAOYSA-N
XLogP1.39
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxy-2-sulfanylphenyl)acetic acid
CID 91874082
methyl 2-hydroxy-3-(hydroxymethyl)benzoate
CID 54246985
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
2-(3-chloro-2-methoxycarbonylphenyl)acetic acid
CID 91882394
methyl 2-(2-phenylethyl)benzoate
CID 59701000
2-[3-[(2-methoxycarbonylphenyl)methoxy]phenyl]acetic acid
CID 68872970
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
2-[3-(2-methoxycarbonylphenyl)phenyl]acetic acid
CID 70011966
methyl 2-chloro-3-sulfanylbenzoate
CID 70148782
methyl 3-(chloromethyl)-2-methoxybenzoate
CID 22615935

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxycarbonyl-2-sulfanylphenyl)acetic acid?
The IUPAC name of 2-(3-methoxycarbonyl-2-sulfanylphenyl)acetic acid (CID 91874273) is 2-(3-methoxycarbonyl-2-sulfanylphenyl)acetic acid.
What is the SMILES notation for 2-(3-methoxycarbonyl-2-sulfanylphenyl)acetic acid?
The canonical SMILES for 2-(3-methoxycarbonyl-2-sulfanylphenyl)acetic acid is COC(=O)c1cccc(CC(=O)O)c1S.
What is the InChIKey of 2-(3-methoxycarbonyl-2-sulfanylphenyl)acetic acid?
The InChIKey is JGWAJBKTRLGHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4S/c1-14-10(13)7-4-2-3-6(9(7)15)5-8(11)12/h2-4,15H,5H2,1H3,(H,11,12).
What are the key properties of 2-(3-methoxycarbonyl-2-sulfanylphenyl)acetic acid?
2-(3-methoxycarbonyl-2-sulfanylphenyl)acetic acid has a molecular weight of 226.25 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxycarbonyl-2-sulfanylphenyl)acetic acid is sourced from PubChem (CID 91874273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).