3-hydroxy-5-phenyl-2-thiophen-2-ylsulfanylcyclohex-2-en-1-one

C16H14O2S2 — CID 118708968

IUPAC3-hydroxy-5-phenyl-2-thiophen-2-ylsulfanylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1Sc1cccs1
InChIInChI=1S/C16H14O2S2/c17-13-9-12(11-5-2-1-3-6-11)10-14(18)16(13)20-15-7-4-8-19-15/h1-8,12,17H,9-10H2
InChIKeyVNIAWGPSDGTHIN-UHFFFAOYSA-N
MW302.42 g/mol
LogP4.76
Rot. Bonds3

About 3-hydroxy-5-phenyl-2-thiophen-2-ylsulfanylcyclohex-2-en-1-one

3-hydroxy-5-phenyl-2-thiophen-2-ylsulfanylcyclohex-2-en-1-one (PubChem CID 118708968) has the molecular formula C16H14O2S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-hydroxy-5-phenyl-2-thiophen-2-ylsulfanylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-phenyl-2-thiophen-2-ylsulfanylcyclohex-2-en-1-one
PubChem CID118708968
Molecular FormulaC16H14O2S2
Molecular Weight302.42 g/mol
Exact Mass302.04
IUPAC Name3-hydroxy-5-phenyl-2-thiophen-2-ylsulfanylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1Sc1cccs1
InChIInChI=1S/C16H14O2S2/c17-13-9-12(11-5-2-1-3-6-11)10-14(18)16(13)20-15-7-4-8-19-15/h1-8,12,17H,9-10H2
InChIKeyVNIAWGPSDGTHIN-UHFFFAOYSA-N
XLogP4.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-phenyl-2-thiophen-2-ylsulfanylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-phenyl-2-thiophen-2-ylsulfanylcyclohex-2-en-1-one (CID 118708968) is 3-hydroxy-5-phenyl-2-thiophen-2-ylsulfanylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-phenyl-2-thiophen-2-ylsulfanylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-phenyl-2-thiophen-2-ylsulfanylcyclohex-2-en-1-one is O=C1CC(c2ccccc2)CC(O)=C1Sc1cccs1.
What is the InChIKey of 3-hydroxy-5-phenyl-2-thiophen-2-ylsulfanylcyclohex-2-en-1-one?
The InChIKey is VNIAWGPSDGTHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2S2/c17-13-9-12(11-5-2-1-3-6-11)10-14(18)16(13)20-15-7-4-8-19-15/h1-8,12,17H,9-10H2.
What are the key properties of 3-hydroxy-5-phenyl-2-thiophen-2-ylsulfanylcyclohex-2-en-1-one?
3-hydroxy-5-phenyl-2-thiophen-2-ylsulfanylcyclohex-2-en-1-one has a molecular weight of 302.42 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-phenyl-2-thiophen-2-ylsulfanylcyclohex-2-en-1-one is sourced from PubChem (CID 118708968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).