2-[(E)-3-phenylprop-2-enyl]sulfanylbenzoic acid

C16H14O2S — CID 2131574

IUPAC2-[(E)-3-phenylprop-2-enyl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SC/C=C/c1ccccc1
InChIInChI=1S/C16H14O2S/c17-16(18)14-10-4-5-11-15(14)19-12-6-9-13-7-2-1-3-8-13/h1-11H,12H2,(H,17,18)/b9-6+
InChIKeyNCAHUDCGYUCRIA-RMKNXTFCSA-N
MW270.35 g/mol
LogP4.19
Rot. Bonds5

About 2-[(E)-3-phenylprop-2-enyl]sulfanylbenzoic acid

2-[(E)-3-phenylprop-2-enyl]sulfanylbenzoic acid (PubChem CID 2131574) has the molecular formula C16H14O2S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-[(E)-3-phenylprop-2-enyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[(E)-3-phenylprop-2-enyl]sulfanylbenzoic acid
PubChem CID2131574
Molecular FormulaC16H14O2S
Molecular Weight270.35 g/mol
Exact Mass270.07
IUPAC Name2-[(E)-3-phenylprop-2-enyl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SC/C=C/c1ccccc1
InChIInChI=1S/C16H14O2S/c17-16(18)14-10-4-5-11-15(14)19-12-6-9-13-7-2-1-3-8-13/h1-11H,12H2,(H,17,18)/b9-6+
InChIKeyNCAHUDCGYUCRIA-RMKNXTFCSA-N
XLogP4.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-phenylprop-2-enyl]sulfanylbenzoic acid?
The IUPAC name of 2-[(E)-3-phenylprop-2-enyl]sulfanylbenzoic acid (CID 2131574) is 2-[(E)-3-phenylprop-2-enyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[(E)-3-phenylprop-2-enyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[(E)-3-phenylprop-2-enyl]sulfanylbenzoic acid is O=C(O)c1ccccc1SC/C=C/c1ccccc1.
What is the InChIKey of 2-[(E)-3-phenylprop-2-enyl]sulfanylbenzoic acid?
The InChIKey is NCAHUDCGYUCRIA-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H14O2S/c17-16(18)14-10-4-5-11-15(14)19-12-6-9-13-7-2-1-3-8-13/h1-11H,12H2,(H,17,18)/b9-6+.
What are the key properties of 2-[(E)-3-phenylprop-2-enyl]sulfanylbenzoic acid?
2-[(E)-3-phenylprop-2-enyl]sulfanylbenzoic acid has a molecular weight of 270.35 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-phenylprop-2-enyl]sulfanylbenzoic acid is sourced from PubChem (CID 2131574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).