4-(1,3-dithian-2-yl)benzoic acid

C11H12O2S2 — CID 3446575

IUPAC4-(1,3-dithian-2-yl)benzoic acid
SMILESO=C(O)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C11H12O2S2/c12-10(13)8-2-4-9(5-3-8)11-14-6-1-7-15-11/h2-5,11H,1,6-7H2,(H,12,13)
InChIKeyCPSYTIVTRCUOTA-UHFFFAOYSA-N
MW240.35 g/mol
LogP3.25
Rot. Bonds2

About 4-(1,3-dithian-2-yl)benzoic acid

4-(1,3-dithian-2-yl)benzoic acid (PubChem CID 3446575) has the molecular formula C11H12O2S2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 4-(1,3-dithian-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(1,3-dithian-2-yl)benzoic acid
PubChem CID3446575
Molecular FormulaC11H12O2S2
Molecular Weight240.35 g/mol
Exact Mass240.03
IUPAC Name4-(1,3-dithian-2-yl)benzoic acid
SMILESO=C(O)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C11H12O2S2/c12-10(13)8-2-4-9(5-3-8)11-14-6-1-7-15-11/h2-5,11H,1,6-7H2,(H,12,13)
InChIKeyCPSYTIVTRCUOTA-UHFFFAOYSA-N
XLogP3.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithian-2-yl)benzoic acid?
The IUPAC name of 4-(1,3-dithian-2-yl)benzoic acid (CID 3446575) is 4-(1,3-dithian-2-yl)benzoic acid.
What is the SMILES notation for 4-(1,3-dithian-2-yl)benzoic acid?
The canonical SMILES for 4-(1,3-dithian-2-yl)benzoic acid is O=C(O)c1ccc(C2SCCCS2)cc1.
What is the InChIKey of 4-(1,3-dithian-2-yl)benzoic acid?
The InChIKey is CPSYTIVTRCUOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S2/c12-10(13)8-2-4-9(5-3-8)11-14-6-1-7-15-11/h2-5,11H,1,6-7H2,(H,12,13).
What are the key properties of 4-(1,3-dithian-2-yl)benzoic acid?
4-(1,3-dithian-2-yl)benzoic acid has a molecular weight of 240.35 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithian-2-yl)benzoic acid is sourced from PubChem (CID 3446575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).