2-(4-sulfanylbut-1-enyl)terephthalic acid

C12H12O4S — CID 170479147

IUPAC2-(4-sulfanylbut-1-enyl)terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(C=CCCS)c1
InChIInChI=1S/C12H12O4S/c13-11(14)9-4-5-10(12(15)16)8(7-9)3-1-2-6-17/h1,3-5,7,17H,2,6H2,(H,13,14)(H,15,16)
InChIKeyWROPUGHXMCVLSJ-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.42
Rot. Bonds5

About 2-(4-sulfanylbut-1-enyl)terephthalic acid

2-(4-sulfanylbut-1-enyl)terephthalic acid (PubChem CID 170479147) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-(4-sulfanylbut-1-enyl)terephthalic acid.

Molecular Properties

Compound Name2-(4-sulfanylbut-1-enyl)terephthalic acid
PubChem CID170479147
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Name2-(4-sulfanylbut-1-enyl)terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(C=CCCS)c1
InChIInChI=1S/C12H12O4S/c13-11(14)9-4-5-10(12(15)16)8(7-9)3-1-2-6-17/h1,3-5,7,17H,2,6H2,(H,13,14)(H,15,16)
InChIKeyWROPUGHXMCVLSJ-UHFFFAOYSA-N
XLogP2.42
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.42
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

2-(4-aminobut-1-enyl)terephthalic acid
CID 170487722
4-fluoro-3-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478564
4-methoxy-3-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478902
3-methoxy-4-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478901
2-methyl-4-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478599
5-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478610
2-[2-(2,5-dicarboxyphenyl)ethenyl]benzene-1,3-dicarboxylic acid
CID 141180991
2-ethenylterephthalic acid
CID 21087698
4-(3-hydroxyprop-1-enyl)benzene-1,3-dicarboxylic acid
CID 169454037
3-(4-bromobut-1-enyl)-4-hydroxybenzoic acid
CID 170497766
4-chloro-2-(4-chlorobut-1-enyl)benzoic acid
CID 170499386
2-(4-chlorobut-1-enyl)-4-fluorobenzoic acid
CID 170499388

Frequently Asked Questions

What is the IUPAC name of 2-(4-sulfanylbut-1-enyl)terephthalic acid?
The IUPAC name of 2-(4-sulfanylbut-1-enyl)terephthalic acid (CID 170479147) is 2-(4-sulfanylbut-1-enyl)terephthalic acid.
What is the SMILES notation for 2-(4-sulfanylbut-1-enyl)terephthalic acid?
The canonical SMILES for 2-(4-sulfanylbut-1-enyl)terephthalic acid is O=C(O)c1ccc(C(=O)O)c(C=CCCS)c1.
What is the InChIKey of 2-(4-sulfanylbut-1-enyl)terephthalic acid?
The InChIKey is WROPUGHXMCVLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4S/c13-11(14)9-4-5-10(12(15)16)8(7-9)3-1-2-6-17/h1,3-5,7,17H,2,6H2,(H,13,14)(H,15,16).
What are the key properties of 2-(4-sulfanylbut-1-enyl)terephthalic acid?
2-(4-sulfanylbut-1-enyl)terephthalic acid has a molecular weight of 252.29 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfanylbut-1-enyl)terephthalic acid is sourced from PubChem (CID 170479147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).