4-(2-methylphenyl)thiolan-3-one

C11H12OS — CID 57014825

IUPAC4-(2-methylphenyl)thiolan-3-one
SMILESCc1ccccc1C1CSCC1=O
InChIInChI=1S/C11H12OS/c1-8-4-2-3-5-9(8)10-6-13-7-11(10)12/h2-5,10H,6-7H2,1H3
InChIKeyUHVZVAXNVGYDAH-UHFFFAOYSA-N
MW192.28 g/mol
LogP2.39
Rot. Bonds1

About 4-(2-methylphenyl)thiolan-3-one

4-(2-methylphenyl)thiolan-3-one (PubChem CID 57014825) has the molecular formula C11H12OS and a molecular weight of 192.28 g/mol. Its IUPAC name is 4-(2-methylphenyl)thiolan-3-one.

Molecular Properties

Compound Name4-(2-methylphenyl)thiolan-3-one
PubChem CID57014825
Molecular FormulaC11H12OS
Molecular Weight192.28 g/mol
Exact Mass192.06
IUPAC Name4-(2-methylphenyl)thiolan-3-one
SMILESCc1ccccc1C1CSCC1=O
InChIInChI=1S/C11H12OS/c1-8-4-2-3-5-9(8)10-6-13-7-11(10)12/h2-5,10H,6-7H2,1H3
InChIKeyUHVZVAXNVGYDAH-UHFFFAOYSA-N
XLogP2.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methylphenyl)pyrrolidin-2-one
CID 71758474
(4S)-4-(2-methylphenyl)-3,4-dihydro-2H-naphthalen-1-one
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2-(2-methylphenyl)-1,3-thiazolidin-4-one
CID 23215000
(5R)-5-(2-methylphenyl)pyrrolidin-2-one
CID 124706826
(4R)-8-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82887712
tert-butyl (4R)-4-(2-methylphenyl)-3-oxopiperidine-1-carboxylate
CID 95566700
6-(2-methylphenyl)-7-propyliminothiepan-3-one
CID 143057121
1-[5-(2-methylphenyl)cyclopenten-1-yl]ethanone
CID 45102105
2,2-dimethyl-3-(2-methylphenyl)cyclopentan-1-one
CID 102201716
(7R)-7-(2-methylphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95060770
5-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 67931396
2-cyclobutyl-7-methylcyclohepta-2,4,6-trien-1-one
CID 157060822

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)thiolan-3-one?
The IUPAC name of 4-(2-methylphenyl)thiolan-3-one (CID 57014825) is 4-(2-methylphenyl)thiolan-3-one.
What is the SMILES notation for 4-(2-methylphenyl)thiolan-3-one?
The canonical SMILES for 4-(2-methylphenyl)thiolan-3-one is Cc1ccccc1C1CSCC1=O.
What is the InChIKey of 4-(2-methylphenyl)thiolan-3-one?
The InChIKey is UHVZVAXNVGYDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS/c1-8-4-2-3-5-9(8)10-6-13-7-11(10)12/h2-5,10H,6-7H2,1H3.
What are the key properties of 4-(2-methylphenyl)thiolan-3-one?
4-(2-methylphenyl)thiolan-3-one has a molecular weight of 192.28 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)thiolan-3-one is sourced from PubChem (CID 57014825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).