1-(4-methylphenyl)-3-(thian-4-yl)propan-2-one

C15H20OS — CID 105078864

IUPAC1-(4-methylphenyl)-3-(thian-4-yl)propan-2-one
SMILESCc1ccc(CC(=O)CC2CCSCC2)cc1
InChIInChI=1S/C15H20OS/c1-12-2-4-13(5-3-12)10-15(16)11-14-6-8-17-9-7-14/h2-5,14H,6-11H2,1H3
InChIKeyXLNPJOMAOACTNN-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.64
Rot. Bonds4

About 1-(4-methylphenyl)-3-(thian-4-yl)propan-2-one

1-(4-methylphenyl)-3-(thian-4-yl)propan-2-one (PubChem CID 105078864) has the molecular formula C15H20OS and a molecular weight of 248.39 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(thian-4-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(thian-4-yl)propan-2-one
PubChem CID105078864
Molecular FormulaC15H20OS
Molecular Weight248.39 g/mol
Exact Mass248.12
IUPAC Name1-(4-methylphenyl)-3-(thian-4-yl)propan-2-one
SMILESCc1ccc(CC(=O)CC2CCSCC2)cc1
InChIInChI=1S/C15H20OS/c1-12-2-4-13(5-3-12)10-15(16)11-14-6-8-17-9-7-14/h2-5,14H,6-11H2,1H3
InChIKeyXLNPJOMAOACTNN-UHFFFAOYSA-N
XLogP3.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(4-methylphenyl)-3-(thian-4-yl)propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Methylsulfanyl)-1-phenylethan-1-one
CID 220651
2-(Ethylthio)-1-phenylethan-1-one
CID 82507
3-[4-(2-Methylpropyl)phenyl]butan-2-one
CID 20631112
2,6-Diphenyltetrahydro-4H-thiopyran-4-one
CID 142121
2-(4-Methylphenyl)-2-oxoethyl thiocyanate
CID 2806530
(R)-3-(4-Isobutyl-phenyl)-butan-2-one
CID 9794254
Isothiochroman-3-one
CID 13145364
2-Tert-butylsulfanylcarbothioylsulfanyl-1-(4-methylphenyl)ethanone
CID 2798084
5-Benzyl-3-sec-butyl-dihydro-thiophen-2-one
CID 10014925
1-(4-Methylphenyl)-2-methylsulfanylcarbothioylsulfanylethanone
CID 44427329
Ethyl 2-(4-methylphenyl)-2-oxoethyl trithiocarbonate
CID 44427332
2-Benzylsulfanylcarbothioylsulfanyl-1-(4-methylphenyl)ethanone
CID 44427334

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(thian-4-yl)propan-2-one?
The IUPAC name of 1-(4-methylphenyl)-3-(thian-4-yl)propan-2-one (CID 105078864) is 1-(4-methylphenyl)-3-(thian-4-yl)propan-2-one.
What is the SMILES notation for 1-(4-methylphenyl)-3-(thian-4-yl)propan-2-one?
The canonical SMILES for 1-(4-methylphenyl)-3-(thian-4-yl)propan-2-one is Cc1ccc(CC(=O)CC2CCSCC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-(thian-4-yl)propan-2-one?
The InChIKey is XLNPJOMAOACTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20OS/c1-12-2-4-13(5-3-12)10-15(16)11-14-6-8-17-9-7-14/h2-5,14H,6-11H2,1H3.
What are the key properties of 1-(4-methylphenyl)-3-(thian-4-yl)propan-2-one?
1-(4-methylphenyl)-3-(thian-4-yl)propan-2-one has a molecular weight of 248.39 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(thian-4-yl)propan-2-one is sourced from PubChem (CID 105078864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).