3-phenyl-3,5,6,7-tetrahydro-2H-1-benzothiophen-4-one

C14H14OS — CID 4617914

IUPAC3-phenyl-3,5,6,7-tetrahydro-2H-1-benzothiophen-4-one
SMILESO=C1CCCC2=C1C(c1ccccc1)CS2
InChIInChI=1S/C14H14OS/c15-12-7-4-8-13-14(12)11(9-16-13)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2
InChIKeyTWCGMLQBHQGODR-UHFFFAOYSA-N
MW230.33 g/mol
LogP3.52
Rot. Bonds1

About 3-phenyl-3,5,6,7-tetrahydro-2H-1-benzothiophen-4-one

3-phenyl-3,5,6,7-tetrahydro-2H-1-benzothiophen-4-one (PubChem CID 4617914) has the molecular formula C14H14OS and a molecular weight of 230.33 g/mol. Its IUPAC name is 3-phenyl-3,5,6,7-tetrahydro-2H-1-benzothiophen-4-one.

Molecular Properties

Compound Name3-phenyl-3,5,6,7-tetrahydro-2H-1-benzothiophen-4-one
PubChem CID4617914
Molecular FormulaC14H14OS
Molecular Weight230.33 g/mol
Exact Mass230.08
IUPAC Name3-phenyl-3,5,6,7-tetrahydro-2H-1-benzothiophen-4-one
SMILESO=C1CCCC2=C1C(c1ccccc1)CS2
InChIInChI=1S/C14H14OS/c15-12-7-4-8-13-14(12)11(9-16-13)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2
InChIKeyTWCGMLQBHQGODR-UHFFFAOYSA-N
XLogP3.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3,5,6,7-tetrahydro-2H-1-benzothiophen-4-one?
The IUPAC name of 3-phenyl-3,5,6,7-tetrahydro-2H-1-benzothiophen-4-one (CID 4617914) is 3-phenyl-3,5,6,7-tetrahydro-2H-1-benzothiophen-4-one.
What is the SMILES notation for 3-phenyl-3,5,6,7-tetrahydro-2H-1-benzothiophen-4-one?
The canonical SMILES for 3-phenyl-3,5,6,7-tetrahydro-2H-1-benzothiophen-4-one is O=C1CCCC2=C1C(c1ccccc1)CS2.
What is the InChIKey of 3-phenyl-3,5,6,7-tetrahydro-2H-1-benzothiophen-4-one?
The InChIKey is TWCGMLQBHQGODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14OS/c15-12-7-4-8-13-14(12)11(9-16-13)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2.
What are the key properties of 3-phenyl-3,5,6,7-tetrahydro-2H-1-benzothiophen-4-one?
3-phenyl-3,5,6,7-tetrahydro-2H-1-benzothiophen-4-one has a molecular weight of 230.33 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3,5,6,7-tetrahydro-2H-1-benzothiophen-4-one is sourced from PubChem (CID 4617914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).