2,6-bis(4-methylphenyl)thian-4-one

C19H20OS — CID 4087730

IUPAC2,6-bis(4-methylphenyl)thian-4-one
SMILESCc1ccc(C2CC(=O)CC(c3ccc(C)cc3)S2)cc1
InChIInChI=1S/C19H20OS/c1-13-3-7-15(8-4-13)18-11-17(20)12-19(21-18)16-9-5-14(2)6-10-16/h3-10,18-19H,11-12H2,1-2H3
InChIKeyNMQIKCBARJZWSJ-UHFFFAOYSA-N
MW296.44 g/mol
LogP5.18
Rot. Bonds2

About 2,6-bis(4-methylphenyl)thian-4-one

2,6-bis(4-methylphenyl)thian-4-one (PubChem CID 4087730) has the molecular formula C19H20OS and a molecular weight of 296.44 g/mol. Its IUPAC name is 2,6-bis(4-methylphenyl)thian-4-one.

Molecular Properties

Compound Name2,6-bis(4-methylphenyl)thian-4-one
PubChem CID4087730
Molecular FormulaC19H20OS
Molecular Weight296.44 g/mol
Exact Mass296.12
IUPAC Name2,6-bis(4-methylphenyl)thian-4-one
SMILESCc1ccc(C2CC(=O)CC(c3ccc(C)cc3)S2)cc1
InChIInChI=1S/C19H20OS/c1-13-3-7-15(8-4-13)18-11-17(20)12-19(21-18)16-9-5-14(2)6-10-16/h3-10,18-19H,11-12H2,1-2H3
InChIKeyNMQIKCBARJZWSJ-UHFFFAOYSA-N
XLogP5.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.44
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-Methylphenyl)-4-phenylbutan-2-one
CID 4268528
2,6-Diphenyltetrahydro-4H-thiopyran-4-one
CID 142121
4-[(Triphenylmethyl)sulfanyl]butan-2-one
CID 262771
2-(1,3-Dithian-2-ylidene)-1-(4-methylphenyl)-5-phenyl-4-pentene-1,3-dione
CID 1715432
2-Benzylsulfanylcarbothioylsulfanyl-1-(4-methylphenyl)ethanone
CID 44427334
1-(4-Methylphenyl)-2-(2-phenylethylsulfanylcarbothioylsulfanyl)ethanone
CID 44427336
cis-2,6-Diphenyl-4-tetrahydrothiopyranone
CID 763695
2-Butanone, 4-(1,1'-biphenyl)-4-yl)-
CID 3044029
(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[5-(4-phenylphenyl)pentanoyl]thiolane-2,4-dione
CID 71469217
3-(2-Tert-butylsulfanylethylsulfanyl)-5-phenylcyclohex-2-en-1-one
CID 2806060
1-(1,3-Dithian-2-yl)-2-[4-(2-methylpropyl)phenyl]propan-1-one
CID 46933422
S-benzyl (9Z,12Z)-octadeca-9,12-dienethioate
CID 162651555

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-methylphenyl)thian-4-one?
The IUPAC name of 2,6-bis(4-methylphenyl)thian-4-one (CID 4087730) is 2,6-bis(4-methylphenyl)thian-4-one.
What is the SMILES notation for 2,6-bis(4-methylphenyl)thian-4-one?
The canonical SMILES for 2,6-bis(4-methylphenyl)thian-4-one is Cc1ccc(C2CC(=O)CC(c3ccc(C)cc3)S2)cc1.
What is the InChIKey of 2,6-bis(4-methylphenyl)thian-4-one?
The InChIKey is NMQIKCBARJZWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20OS/c1-13-3-7-15(8-4-13)18-11-17(20)12-19(21-18)16-9-5-14(2)6-10-16/h3-10,18-19H,11-12H2,1-2H3.
What are the key properties of 2,6-bis(4-methylphenyl)thian-4-one?
2,6-bis(4-methylphenyl)thian-4-one has a molecular weight of 296.44 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-methylphenyl)thian-4-one is sourced from PubChem (CID 4087730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).