2-(4-methylphenyl)-6-phenylthian-4-one

C18H18OS — CID 3691467

IUPAC2-(4-methylphenyl)-6-phenylthian-4-one
SMILESCc1ccc(C2CC(=O)CC(c3ccccc3)S2)cc1
InChIInChI=1S/C18H18OS/c1-13-7-9-15(10-8-13)18-12-16(19)11-17(20-18)14-5-3-2-4-6-14/h2-10,17-18H,11-12H2,1H3
InChIKeyNSLVXUFIFAYJIC-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.87
Rot. Bonds2

About 2-(4-methylphenyl)-6-phenylthian-4-one

2-(4-methylphenyl)-6-phenylthian-4-one (PubChem CID 3691467) has the molecular formula C18H18OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-(4-methylphenyl)-6-phenylthian-4-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-6-phenylthian-4-one
PubChem CID3691467
Molecular FormulaC18H18OS
Molecular Weight282.41 g/mol
Exact Mass282.11
IUPAC Name2-(4-methylphenyl)-6-phenylthian-4-one
SMILESCc1ccc(C2CC(=O)CC(c3ccccc3)S2)cc1
InChIInChI=1S/C18H18OS/c1-13-7-9-15(10-8-13)18-12-16(19)11-17(20-18)14-5-3-2-4-6-14/h2-10,17-18H,11-12H2,1H3
InChIKeyNSLVXUFIFAYJIC-UHFFFAOYSA-N
XLogP4.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,6R)-2,6-bis(4-methylphenyl)thian-4-one
CID 763702
2-(4-methylphenyl)-5-phenylthiolane
CID 58161404
2-cyclohexa-1,5-dien-1-yl-6-phenylthian-4-one
CID 163232704
4-[(2S,6S)-6-(4-cyanophenyl)-4-oxothian-2-yl]benzonitrile
CID 122212230
(4R,5R)-4-(4-methylphenyl)-5-phenyl-1,3-dioxolan-2-one
CID 177461861
4-(4-methylphenyl)-5-phenyloxolan-2-one
CID 144706058
2-(4-methylphenyl)thiirane
CID 12013872
(3'R,5'R)-3',5'-bis(4-methylphenyl)spiro[1-benzothiophene-3,4'-cyclohexane]-1',2-dione
CID 72793224
2-(4-methylphenyl)-3-phenyloxirane
CID 602487
2,6-diphenyl-1,4-dithiane
CID 15501260
(2S,6S)-2,6-diphenylthiane
CID 7065629
(4R,6S)-6-(4-methylphenyl)-4-phenyloxan-2-one
CID 127256657

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-6-phenylthian-4-one?
The IUPAC name of 2-(4-methylphenyl)-6-phenylthian-4-one (CID 3691467) is 2-(4-methylphenyl)-6-phenylthian-4-one.
What is the SMILES notation for 2-(4-methylphenyl)-6-phenylthian-4-one?
The canonical SMILES for 2-(4-methylphenyl)-6-phenylthian-4-one is Cc1ccc(C2CC(=O)CC(c3ccccc3)S2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-6-phenylthian-4-one?
The InChIKey is NSLVXUFIFAYJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18OS/c1-13-7-9-15(10-8-13)18-12-16(19)11-17(20-18)14-5-3-2-4-6-14/h2-10,17-18H,11-12H2,1H3.
What are the key properties of 2-(4-methylphenyl)-6-phenylthian-4-one?
2-(4-methylphenyl)-6-phenylthian-4-one has a molecular weight of 282.41 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-6-phenylthian-4-one is sourced from PubChem (CID 3691467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).