4-(2-sulfanylethyl)benzene-1,3-dicarboxylic acid

C10H10O4S — CID 10130757

IUPAC4-(2-sulfanylethyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(CCS)c(C(=O)O)c1
InChIInChI=1S/C10H10O4S/c11-9(12)7-2-1-6(3-4-15)8(5-7)10(13)14/h1-2,5,15H,3-4H2,(H,11,12)(H,13,14)
InChIKeyCYWJBBPVDZBUAF-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.56
Rot. Bonds4

About 4-(2-sulfanylethyl)benzene-1,3-dicarboxylic acid

4-(2-sulfanylethyl)benzene-1,3-dicarboxylic acid (PubChem CID 10130757) has the molecular formula C10H10O4S and a molecular weight of 226.25 g/mol. Its IUPAC name is 4-(2-sulfanylethyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(2-sulfanylethyl)benzene-1,3-dicarboxylic acid
PubChem CID10130757
Molecular FormulaC10H10O4S
Molecular Weight226.25 g/mol
Exact Mass226.03
IUPAC Name4-(2-sulfanylethyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(CCS)c(C(=O)O)c1
InChIInChI=1S/C10H10O4S/c11-9(12)7-2-1-6(3-4-15)8(5-7)10(13)14/h1-2,5,15H,3-4H2,(H,11,12)(H,13,14)
InChIKeyCYWJBBPVDZBUAF-UHFFFAOYSA-N
XLogP1.56
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.56
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

4-[2-(4-aminophenyl)ethyl]benzene-1,3-dicarboxylic acid
CID 174561406
4-[(4-bromophenyl)methyl]benzene-1,3-dicarboxylic acid
CID 174441354
4-ethylbenzene-1,3-dicarboxylic acid;methanesulfonic acid
CID 174381547
4-[2-(2-hydroxypropoxy)ethyl]benzene-1,3-dicarboxylic acid
CID 139699705
4-(diethylaminomethyl)benzene-1,3-dicarboxylic acid
CID 174535252
4-[2-(4-amino-3-methylphenyl)ethyl]benzene-1,3-dicarboxylic acid
CID 174481865
5-(2,4-difluorophenyl)-2-(2-sulfanylethyl)benzoic acid
CID 145031901
4-[(4-methoxycarbonylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 174445004
4-(cyclopentylmethyl)benzene-1,3-dicarboxylic acid
CID 174778567
4-[(N-phenylanilino)methyl]benzene-1,3-dicarboxylic acid
CID 174367682
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
CID 19102454

Frequently Asked Questions

What is the IUPAC name of 4-(2-sulfanylethyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-(2-sulfanylethyl)benzene-1,3-dicarboxylic acid (CID 10130757) is 4-(2-sulfanylethyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(2-sulfanylethyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-(2-sulfanylethyl)benzene-1,3-dicarboxylic acid is O=C(O)c1ccc(CCS)c(C(=O)O)c1.
What is the InChIKey of 4-(2-sulfanylethyl)benzene-1,3-dicarboxylic acid?
The InChIKey is CYWJBBPVDZBUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4S/c11-9(12)7-2-1-6(3-4-15)8(5-7)10(13)14/h1-2,5,15H,3-4H2,(H,11,12)(H,13,14).
What are the key properties of 4-(2-sulfanylethyl)benzene-1,3-dicarboxylic acid?
4-(2-sulfanylethyl)benzene-1,3-dicarboxylic acid has a molecular weight of 226.25 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-sulfanylethyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 10130757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).