2-(carboxymethyl)-5-sulfanylbenzoic acid

C9H8O4S — CID 91874381

IUPAC2-(carboxymethyl)-5-sulfanylbenzoic acid
SMILESO=C(O)Cc1ccc(S)cc1C(=O)O
InChIInChI=1S/C9H8O4S/c10-8(11)3-5-1-2-6(14)4-7(5)9(12)13/h1-2,4,14H,3H2,(H,10,11)(H,12,13)
InChIKeyREGSPQBDKMBZSR-UHFFFAOYSA-N
MW212.23 g/mol
LogP1.30
Rot. Bonds3

About 2-(carboxymethyl)-5-sulfanylbenzoic acid

2-(carboxymethyl)-5-sulfanylbenzoic acid (PubChem CID 91874381) has the molecular formula C9H8O4S and a molecular weight of 212.23 g/mol. Its IUPAC name is 2-(carboxymethyl)-5-sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(carboxymethyl)-5-sulfanylbenzoic acid
PubChem CID91874381
Molecular FormulaC9H8O4S
Molecular Weight212.23 g/mol
Exact Mass212.01
IUPAC Name2-(carboxymethyl)-5-sulfanylbenzoic acid
SMILESO=C(O)Cc1ccc(S)cc1C(=O)O
InChIInChI=1S/C9H8O4S/c10-8(11)3-5-1-2-6(14)4-7(5)9(12)13/h1-2,4,14H,3H2,(H,10,11)(H,12,13)
InChIKeyREGSPQBDKMBZSR-UHFFFAOYSA-N
XLogP1.30
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(carboxymethyl)benzoic acid
CID 10634987
5-tert-butyl-2-(carboxymethyl)benzoic acid
CID 58860391
2-nitroso-5-sulfanylbenzoic acid
CID 87490607
4,6-bis(2-hydroxyethyl)benzene-1,3-dicarboxylic acid
CID 139624390
CID 131882464
CID 131882464
2-(6-sulfanyl-1,3-benzoxazol-2-yl)acetic acid
CID 131073240
1-[2-(chloromethyl)-5-sulfanylphenyl]propan-1-one
CID 131030369
2,5-bis(2-hydroxyethyl)terephthalic acid
CID 175518382
2,5-dipropylbenzoic acid
CID 139904729
4-(2-sulfanylethyl)benzene-1,3-dicarboxylic acid
CID 10130757
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)-5-sulfanylbenzoic acid?
The IUPAC name of 2-(carboxymethyl)-5-sulfanylbenzoic acid (CID 91874381) is 2-(carboxymethyl)-5-sulfanylbenzoic acid.
What is the SMILES notation for 2-(carboxymethyl)-5-sulfanylbenzoic acid?
The canonical SMILES for 2-(carboxymethyl)-5-sulfanylbenzoic acid is O=C(O)Cc1ccc(S)cc1C(=O)O.
What is the InChIKey of 2-(carboxymethyl)-5-sulfanylbenzoic acid?
The InChIKey is REGSPQBDKMBZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4S/c10-8(11)3-5-1-2-6(14)4-7(5)9(12)13/h1-2,4,14H,3H2,(H,10,11)(H,12,13).
What are the key properties of 2-(carboxymethyl)-5-sulfanylbenzoic acid?
2-(carboxymethyl)-5-sulfanylbenzoic acid has a molecular weight of 212.23 g/mol, XLogP of 1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)-5-sulfanylbenzoic acid is sourced from PubChem (CID 91874381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).