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

C17H16O2S2 — CID 19599883

IUPAC4-(2-phenyl-1,3-dithian-2-yl)benzoic acid
SMILESO=C(O)c1ccc(C2(c3ccccc3)SCCCS2)cc1
InChIInChI=1S/C17H16O2S2/c18-16(19)13-7-9-15(10-8-13)17(20-11-4-12-21-17)14-5-2-1-3-6-14/h1-3,5-10H,4,11-12H2,(H,18,19)
InChIKeyUEGXIFPHCYCOKR-UHFFFAOYSA-N
MW316.45 g/mol
LogP4.46
Rot. Bonds3

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

4-(2-phenyl-1,3-dithian-2-yl)benzoic acid (PubChem CID 19599883) has the molecular formula C17H16O2S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 4-(2-phenyl-1,3-dithian-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(2-phenyl-1,3-dithian-2-yl)benzoic acid
PubChem CID19599883
Molecular FormulaC17H16O2S2
Molecular Weight316.45 g/mol
Exact Mass316.06
IUPAC Name4-(2-phenyl-1,3-dithian-2-yl)benzoic acid
SMILESO=C(O)c1ccc(C2(c3ccccc3)SCCCS2)cc1
InChIInChI=1S/C17H16O2S2/c18-16(19)13-7-9-15(10-8-13)17(20-11-4-12-21-17)14-5-2-1-3-6-14/h1-3,5-10H,4,11-12H2,(H,18,19)
InChIKeyUEGXIFPHCYCOKR-UHFFFAOYSA-N
XLogP4.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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benzoic acid;dithiane
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[3-(2-phenyl-1,3-dithian-2-yl)phenyl] 2-methylprop-2-enoate
CID 20697395
terephthalic acid
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4-[(1S,2R)-1-hydroxy-2-phenylcyclobutyl]benzoic acid
CID 101243575
4-[(1R,2R)-1-hydroxy-2-phenylcyclobutyl]benzoic acid
CID 101370979
Lithium benzoate, 99%
CID 57451198
benzoic acid;zirconium
CID 173089080
CID 87090637
CID 87090637
CID 87293530
CID 87293530
benzoic acid;trihydrate
CID 157398339
benzoic acid;chromium
CID 139063467

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenyl-1,3-dithian-2-yl)benzoic acid?
The IUPAC name of 4-(2-phenyl-1,3-dithian-2-yl)benzoic acid (CID 19599883) is 4-(2-phenyl-1,3-dithian-2-yl)benzoic acid.
What is the SMILES notation for 4-(2-phenyl-1,3-dithian-2-yl)benzoic acid?
The canonical SMILES for 4-(2-phenyl-1,3-dithian-2-yl)benzoic acid is O=C(O)c1ccc(C2(c3ccccc3)SCCCS2)cc1.
What is the InChIKey of 4-(2-phenyl-1,3-dithian-2-yl)benzoic acid?
The InChIKey is UEGXIFPHCYCOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2S2/c18-16(19)13-7-9-15(10-8-13)17(20-11-4-12-21-17)14-5-2-1-3-6-14/h1-3,5-10H,4,11-12H2,(H,18,19).
What are the key properties of 4-(2-phenyl-1,3-dithian-2-yl)benzoic acid?
4-(2-phenyl-1,3-dithian-2-yl)benzoic acid has a molecular weight of 316.45 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenyl-1,3-dithian-2-yl)benzoic acid is sourced from PubChem (CID 19599883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).