2-cyclohexa-1,5-dien-1-yl-6-phenylthian-4-one

C17H18OS — CID 163232704

IUPAC2-cyclohexa-1,5-dien-1-yl-6-phenylthian-4-one
SMILESO=C1CC(C2=CCCC=C2)SC(c2ccccc2)C1
InChIInChI=1S/C17H18OS/c18-15-11-16(13-7-3-1-4-8-13)19-17(12-15)14-9-5-2-6-10-14/h1,3-5,7-10,16-17H,2,6,11-12H2
InChIKeyVRMWAAFHTOIUBC-UHFFFAOYSA-N
MW270.40 g/mol
LogP4.47
Rot. Bonds2

About 2-cyclohexa-1,5-dien-1-yl-6-phenylthian-4-one

2-cyclohexa-1,5-dien-1-yl-6-phenylthian-4-one (PubChem CID 163232704) has the molecular formula C17H18OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-6-phenylthian-4-one.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-6-phenylthian-4-one
PubChem CID163232704
Molecular FormulaC17H18OS
Molecular Weight270.40 g/mol
Exact Mass270.11
IUPAC Name2-cyclohexa-1,5-dien-1-yl-6-phenylthian-4-one
SMILESO=C1CC(C2=CCCC=C2)SC(c2ccccc2)C1
InChIInChI=1S/C17H18OS/c18-15-11-16(13-7-3-1-4-8-13)19-17(12-15)14-9-5-2-6-10-14/h1,3-5,7-10,16-17H,2,6,11-12H2
InChIKeyVRMWAAFHTOIUBC-UHFFFAOYSA-N
XLogP4.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-methylphenyl)-6-phenylthian-4-one
CID 3691467
(2,2-dibromo-3-cyclohexa-1,5-dien-1-ylcyclopropyl)benzene;ethane
CID 144612266
(2R,6R)-2,6-bis(4-methylphenyl)thian-4-one
CID 763702
4-[(2S,6S)-6-(4-cyanophenyl)-4-oxothian-2-yl]benzonitrile
CID 122212230
4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexan-1-one
CID 168781260
3-cyclohexa-1,5-dien-1-yloxirane-2-carboxylic acid
CID 118884274
2,6-diphenyl-1,4-dithiane
CID 15501260
(2S,6S)-2,6-diphenylthiane
CID 7065629
2,6-diphenylphosphinan-4-one
CID 69110592
2,6-diphenyloxan-4-one
CID 500287
5-phenylthiolane-2-carboxylic acid
CID 146504602
2-cyclohexa-1,5-dien-1-yl-4-phenyl-2H-pyrrole
CID 144876573

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-6-phenylthian-4-one?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-6-phenylthian-4-one (CID 163232704) is 2-cyclohexa-1,5-dien-1-yl-6-phenylthian-4-one.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-6-phenylthian-4-one?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-6-phenylthian-4-one is O=C1CC(C2=CCCC=C2)SC(c2ccccc2)C1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-6-phenylthian-4-one?
The InChIKey is VRMWAAFHTOIUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18OS/c18-15-11-16(13-7-3-1-4-8-13)19-17(12-15)14-9-5-2-6-10-14/h1,3-5,7-10,16-17H,2,6,11-12H2.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-6-phenylthian-4-one?
2-cyclohexa-1,5-dien-1-yl-6-phenylthian-4-one has a molecular weight of 270.40 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-6-phenylthian-4-one is sourced from PubChem (CID 163232704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).