5-(4-methylphenyl)-4H-thiopyran-3-one

C12H12OS — CID 58207099

IUPAC5-(4-methylphenyl)-4H-thiopyran-3-one
SMILESCc1ccc(C2=CSCC(=O)C2)cc1
InChIInChI=1S/C12H12OS/c1-9-2-4-10(5-3-9)11-6-12(13)8-14-7-11/h2-5,7H,6,8H2,1H3
InChIKeyUJOOZEOSKIIJKU-UHFFFAOYSA-N
MW204.29 g/mol
LogP3.04
Rot. Bonds1

About 5-(4-methylphenyl)-4H-thiopyran-3-one

5-(4-methylphenyl)-4H-thiopyran-3-one (PubChem CID 58207099) has the molecular formula C12H12OS and a molecular weight of 204.29 g/mol. Its IUPAC name is 5-(4-methylphenyl)-4H-thiopyran-3-one.

Molecular Properties

Compound Name5-(4-methylphenyl)-4H-thiopyran-3-one
PubChem CID58207099
Molecular FormulaC12H12OS
Molecular Weight204.29 g/mol
Exact Mass204.06
IUPAC Name5-(4-methylphenyl)-4H-thiopyran-3-one
SMILESCc1ccc(C2=CSCC(=O)C2)cc1
InChIInChI=1S/C12H12OS/c1-9-2-4-10(5-3-9)11-6-12(13)8-14-7-11/h2-5,7H,6,8H2,1H3
InChIKeyUJOOZEOSKIIJKU-UHFFFAOYSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 53.04
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
1,4-dimethylcyclohexa-1,3-diene;1,4-xylene
CID 142004310
2-[5-(4-methylphenyl)-3-oxo-1,4-thiazin-4-yl]propanoic acid
CID 82058314
3,5-bis(4-methylphenyl)-4H-pyrazole;1-methyl-4-[4-(4-methylphenyl)cyclopenta-1,3-dien-1-yl]benzene;1-methyl-4-[4-[4-[4-(4-methylphenyl)cyclopenta-1,3-dien-1-yl]cyclopenta-1,3-dien-1-yl]cyclopenta-1,3-dien-1-yl]benzene
CID 159594740
5-(4-methylphenyl)-3,6,7,8-tetrahydro-2H-azulen-1-one
CID 10933561
2,3-bis(4-methylphenyl)cyclopent-2-en-1-one
CID 10084074
3,4-bis(4-methylphenyl)cyclobut-3-ene-1,2-dione
CID 15312557
4,4-bis(4-methylphenyl)cyclohexan-1-one
CID 58095705
oxane;1,4-xylene
CID 66995829
cobalt;bis(1,4-xylene)
CID 67859603
methane;pentakis(1,4-xylene)
CID 160760083
platinum;1,4-xylene
CID 173034643

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-4H-thiopyran-3-one?
The IUPAC name of 5-(4-methylphenyl)-4H-thiopyran-3-one (CID 58207099) is 5-(4-methylphenyl)-4H-thiopyran-3-one.
What is the SMILES notation for 5-(4-methylphenyl)-4H-thiopyran-3-one?
The canonical SMILES for 5-(4-methylphenyl)-4H-thiopyran-3-one is Cc1ccc(C2=CSCC(=O)C2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-4H-thiopyran-3-one?
The InChIKey is UJOOZEOSKIIJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12OS/c1-9-2-4-10(5-3-9)11-6-12(13)8-14-7-11/h2-5,7H,6,8H2,1H3.
What are the key properties of 5-(4-methylphenyl)-4H-thiopyran-3-one?
5-(4-methylphenyl)-4H-thiopyran-3-one has a molecular weight of 204.29 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-4H-thiopyran-3-one is sourced from PubChem (CID 58207099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).