5-ethylsulfanylbenzene-1,3-dicarboxylic acid

C10H10O4S — CID 70906654

IUPAC5-ethylsulfanylbenzene-1,3-dicarboxylic acid
SMILESCCSc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C10H10O4S/c1-2-15-8-4-6(9(11)12)3-7(5-8)10(13)14/h3-5H,2H2,1H3,(H,11,12)(H,13,14)
InChIKeyJDIVLMUFMRUGKI-UHFFFAOYSA-N
MW226.25 g/mol
LogP2.19
Rot. Bonds4

About 5-ethylsulfanylbenzene-1,3-dicarboxylic acid

5-ethylsulfanylbenzene-1,3-dicarboxylic acid (PubChem CID 70906654) has the molecular formula C10H10O4S and a molecular weight of 226.25 g/mol. Its IUPAC name is 5-ethylsulfanylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-ethylsulfanylbenzene-1,3-dicarboxylic acid
PubChem CID70906654
Molecular FormulaC10H10O4S
Molecular Weight226.25 g/mol
Exact Mass226.03
IUPAC Name5-ethylsulfanylbenzene-1,3-dicarboxylic acid
SMILESCCSc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C10H10O4S/c1-2-15-8-4-6(9(11)12)3-7(5-8)10(13)14/h3-5H,2H2,1H3,(H,11,12)(H,13,14)
InChIKeyJDIVLMUFMRUGKI-UHFFFAOYSA-N
XLogP2.19
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

azane;benzene-1,3,5-tricarboxylic acid;ethanol;hydrate
CID 174956710
3,5-bis(methylsulfanyl)benzoic acid
CID 21445961
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410
methyl 3-ethyl-5-ethylsulfanylbenzoate
CID 91876272
methyl 3-amino-5-ethylsulfanylbenzoate
CID 91876098
ethyl 3-amino-5-ethylsulfanylbenzoate
CID 69357378
benzene;benzene-1,3,5-tricarboxylic acid;carbonic acid
CID 174275338
barium(2+);benzene-1,3,5-tricarboxylic acid;hydride
CID 174613622
benzene-1,3,5-tricarboxylic acid;cerium;thorium
CID 175461142

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-ethylsulfanylbenzene-1,3-dicarboxylic acid (CID 70906654) is 5-ethylsulfanylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-ethylsulfanylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-ethylsulfanylbenzene-1,3-dicarboxylic acid is CCSc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-ethylsulfanylbenzene-1,3-dicarboxylic acid?
The InChIKey is JDIVLMUFMRUGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4S/c1-2-15-8-4-6(9(11)12)3-7(5-8)10(13)14/h3-5H,2H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 5-ethylsulfanylbenzene-1,3-dicarboxylic acid?
5-ethylsulfanylbenzene-1,3-dicarboxylic acid has a molecular weight of 226.25 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 70906654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).