3-(1-carboxy-4-sulfanylbutyl)sulfanylbenzoic acid

C12H14O4S2 — CID 11666386

IUPAC3-(1-carboxy-4-sulfanylbutyl)sulfanylbenzoic acid
SMILESO=C(O)c1cccc(SC(CCCS)C(=O)O)c1
InChIInChI=1S/C12H14O4S2/c13-11(14)8-3-1-4-9(7-8)18-10(12(15)16)5-2-6-17/h1,3-4,7,10,17H,2,5-6H2,(H,13,14)(H,15,16)
InChIKeyQIPLUMAHVZVCQB-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.64
Rot. Bonds7

About 3-(1-carboxy-4-sulfanylbutyl)sulfanylbenzoic acid

3-(1-carboxy-4-sulfanylbutyl)sulfanylbenzoic acid (PubChem CID 11666386) has the molecular formula C12H14O4S2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-(1-carboxy-4-sulfanylbutyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-(1-carboxy-4-sulfanylbutyl)sulfanylbenzoic acid
PubChem CID11666386
Molecular FormulaC12H14O4S2
Molecular Weight286.37 g/mol
Exact Mass286.03
IUPAC Name3-(1-carboxy-4-sulfanylbutyl)sulfanylbenzoic acid
SMILESO=C(O)c1cccc(SC(CCCS)C(=O)O)c1
InChIInChI=1S/C12H14O4S2/c13-11(14)8-3-1-4-9(7-8)18-10(12(15)16)5-2-6-17/h1,3-4,7,10,17H,2,5-6H2,(H,13,14)(H,15,16)
InChIKeyQIPLUMAHVZVCQB-UHFFFAOYSA-N
XLogP2.64
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-carboxy-4-sulfanylbutyl)sulfanylbenzoic acid?
The IUPAC name of 3-(1-carboxy-4-sulfanylbutyl)sulfanylbenzoic acid (CID 11666386) is 3-(1-carboxy-4-sulfanylbutyl)sulfanylbenzoic acid.
What is the SMILES notation for 3-(1-carboxy-4-sulfanylbutyl)sulfanylbenzoic acid?
The canonical SMILES for 3-(1-carboxy-4-sulfanylbutyl)sulfanylbenzoic acid is O=C(O)c1cccc(SC(CCCS)C(=O)O)c1.
What is the InChIKey of 3-(1-carboxy-4-sulfanylbutyl)sulfanylbenzoic acid?
The InChIKey is QIPLUMAHVZVCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S2/c13-11(14)8-3-1-4-9(7-8)18-10(12(15)16)5-2-6-17/h1,3-4,7,10,17H,2,5-6H2,(H,13,14)(H,15,16).
What are the key properties of 3-(1-carboxy-4-sulfanylbutyl)sulfanylbenzoic acid?
3-(1-carboxy-4-sulfanylbutyl)sulfanylbenzoic acid has a molecular weight of 286.37 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-carboxy-4-sulfanylbutyl)sulfanylbenzoic acid is sourced from PubChem (CID 11666386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).