3-(2-phenyl-1,3-dithiolan-2-yl)propanoic acid

C12H14O2S2 — CID 54309792

IUPAC3-(2-phenyl-1,3-dithiolan-2-yl)propanoic acid
SMILESO=C(O)CCC1(c2ccccc2)SCCS1
InChIInChI=1S/C12H14O2S2/c13-11(14)6-7-12(15-8-9-16-12)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)
InChIKeySKBREBCOXJVFCG-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.18
Rot. Bonds4

About 3-(2-phenyl-1,3-dithiolan-2-yl)propanoic acid

3-(2-phenyl-1,3-dithiolan-2-yl)propanoic acid (PubChem CID 54309792) has the molecular formula C12H14O2S2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 3-(2-phenyl-1,3-dithiolan-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-phenyl-1,3-dithiolan-2-yl)propanoic acid
PubChem CID54309792
Molecular FormulaC12H14O2S2
Molecular Weight254.38 g/mol
Exact Mass254.04
IUPAC Name3-(2-phenyl-1,3-dithiolan-2-yl)propanoic acid
SMILESO=C(O)CCC1(c2ccccc2)SCCS1
InChIInChI=1S/C12H14O2S2/c13-11(14)6-7-12(15-8-9-16-12)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)
InChIKeySKBREBCOXJVFCG-UHFFFAOYSA-N
XLogP3.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenyl-1,3-dithiolan-2-yl)propanoic acid?
The IUPAC name of 3-(2-phenyl-1,3-dithiolan-2-yl)propanoic acid (CID 54309792) is 3-(2-phenyl-1,3-dithiolan-2-yl)propanoic acid.
What is the SMILES notation for 3-(2-phenyl-1,3-dithiolan-2-yl)propanoic acid?
The canonical SMILES for 3-(2-phenyl-1,3-dithiolan-2-yl)propanoic acid is O=C(O)CCC1(c2ccccc2)SCCS1.
What is the InChIKey of 3-(2-phenyl-1,3-dithiolan-2-yl)propanoic acid?
The InChIKey is SKBREBCOXJVFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S2/c13-11(14)6-7-12(15-8-9-16-12)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14).
What are the key properties of 3-(2-phenyl-1,3-dithiolan-2-yl)propanoic acid?
3-(2-phenyl-1,3-dithiolan-2-yl)propanoic acid has a molecular weight of 254.38 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenyl-1,3-dithiolan-2-yl)propanoic acid is sourced from PubChem (CID 54309792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).