5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarboxylic acid

C11H8O4S — CID 169487372

IUPAC5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C#CCS)cc(C(=O)O)c1
InChIInChI=1S/C11H8O4S/c12-10(13)8-4-7(2-1-3-16)5-9(6-8)11(14)15/h4-6,16H,3H2,(H,12,13)(H,14,15)
InChIKeyHDQDVZUJVBIKNS-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.36
Rot. Bonds2

About 5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarboxylic acid

5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarboxylic acid (PubChem CID 169487372) has the molecular formula C11H8O4S and a molecular weight of 236.25 g/mol. Its IUPAC name is 5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarboxylic acid
PubChem CID169487372
Molecular FormulaC11H8O4S
Molecular Weight236.25 g/mol
Exact Mass236.01
IUPAC Name5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C#CCS)cc(C(=O)O)c1
InChIInChI=1S/C11H8O4S/c12-10(13)8-4-7(2-1-3-16)5-9(6-8)11(14)15/h4-6,16H,3H2,(H,12,13)(H,14,15)
InChIKeyHDQDVZUJVBIKNS-UHFFFAOYSA-N
XLogP1.36
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486382
2-fluoro-5-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486783
5-[4-[3-[4-[3-carboxy-5-(1-hydroxyethenyl)phenyl]buta-1,3-diynyl]-5-[4-(3,5-dicarboxyphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzene-1,3-dicarboxylic acid
CID 118591984
3-(3-sulfanylprop-1-ynyl)benzohydrazide
CID 169486919
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410
5-[2-(3,5-diphenylphenyl)ethynyl]benzene-1,3-dicarboxylic acid
CID 175949462
4-[2-(3,5-dicarboxyphenyl)ethynyl]phthalic acid
CID 139987206
5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarbaldehyde
CID 169486823
2-[2,6-dicarboxy-4-[2-(3,5-dicarboxyphenyl)ethynyl]phenyl]-5-[2-(3,5-dicarboxyphenyl)ethyl]benzene-1,3-dicarboxylic acid
CID 126611909

Frequently Asked Questions

What is the IUPAC name of 5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarboxylic acid (CID 169487372) is 5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C#CCS)cc(C(=O)O)c1.
What is the InChIKey of 5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarboxylic acid?
The InChIKey is HDQDVZUJVBIKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O4S/c12-10(13)8-4-7(2-1-3-16)5-9(6-8)11(14)15/h4-6,16H,3H2,(H,12,13)(H,14,15).
What are the key properties of 5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarboxylic acid?
5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarboxylic acid has a molecular weight of 236.25 g/mol, XLogP of 1.36, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 169487372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).