(E,3S)-3-(hydroxymethyl)-1-phenyl-5-thiophen-2-ylpent-4-en-1-one

C16H16O2S — CID 135054785

IUPAC(E,3S)-3-(hydroxymethyl)-1-phenyl-5-thiophen-2-ylpent-4-en-1-one
SMILESO=C(C[C@@H](/C=C/c1cccs1)CO)c1ccccc1
InChIInChI=1S/C16H16O2S/c17-12-13(8-9-15-7-4-10-19-15)11-16(18)14-5-2-1-3-6-14/h1-10,13,17H,11-12H2/b9-8+/t13-/m1/s1
InChIKeyIZFULOBNSKABOQ-MMQHEFTJSA-N
MW272.37 g/mol
LogP3.64
Rot. Bonds6

About (E,3S)-3-(hydroxymethyl)-1-phenyl-5-thiophen-2-ylpent-4-en-1-one

(E,3S)-3-(hydroxymethyl)-1-phenyl-5-thiophen-2-ylpent-4-en-1-one (PubChem CID 135054785) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is (E,3S)-3-(hydroxymethyl)-1-phenyl-5-thiophen-2-ylpent-4-en-1-one.

Molecular Properties

Compound Name(E,3S)-3-(hydroxymethyl)-1-phenyl-5-thiophen-2-ylpent-4-en-1-one
PubChem CID135054785
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name(E,3S)-3-(hydroxymethyl)-1-phenyl-5-thiophen-2-ylpent-4-en-1-one
SMILESO=C(C[C@@H](/C=C/c1cccs1)CO)c1ccccc1
InChIInChI=1S/C16H16O2S/c17-12-13(8-9-15-7-4-10-19-15)11-16(18)14-5-2-1-3-6-14/h1-10,13,17H,11-12H2/b9-8+/t13-/m1/s1
InChIKeyIZFULOBNSKABOQ-MMQHEFTJSA-N
XLogP3.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E,3S)-3-(hydroxymethyl)-1-phenyl-5-thiophen-2-ylpent-4-en-1-one?
The IUPAC name of (E,3S)-3-(hydroxymethyl)-1-phenyl-5-thiophen-2-ylpent-4-en-1-one (CID 135054785) is (E,3S)-3-(hydroxymethyl)-1-phenyl-5-thiophen-2-ylpent-4-en-1-one.
What is the SMILES notation for (E,3S)-3-(hydroxymethyl)-1-phenyl-5-thiophen-2-ylpent-4-en-1-one?
The canonical SMILES for (E,3S)-3-(hydroxymethyl)-1-phenyl-5-thiophen-2-ylpent-4-en-1-one is O=C(C[C@@H](/C=C/c1cccs1)CO)c1ccccc1.
What is the InChIKey of (E,3S)-3-(hydroxymethyl)-1-phenyl-5-thiophen-2-ylpent-4-en-1-one?
The InChIKey is IZFULOBNSKABOQ-MMQHEFTJSA-N. The full InChI is InChI=1S/C16H16O2S/c17-12-13(8-9-15-7-4-10-19-15)11-16(18)14-5-2-1-3-6-14/h1-10,13,17H,11-12H2/b9-8+/t13-/m1/s1.
What are the key properties of (E,3S)-3-(hydroxymethyl)-1-phenyl-5-thiophen-2-ylpent-4-en-1-one?
(E,3S)-3-(hydroxymethyl)-1-phenyl-5-thiophen-2-ylpent-4-en-1-one has a molecular weight of 272.37 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-3-(hydroxymethyl)-1-phenyl-5-thiophen-2-ylpent-4-en-1-one is sourced from PubChem (CID 135054785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).