4a-methyl-3,4-dihydro-2H-thioxanthen-1-one

C14H14OS — CID 86252157

IUPAC4a-methyl-3,4-dihydro-2H-thioxanthen-1-one
SMILESCC12CCCC(=O)C1=Cc1ccccc1S2
InChIInChI=1S/C14H14OS/c1-14-8-4-6-12(15)11(14)9-10-5-2-3-7-13(10)16-14/h2-3,5,7,9H,4,6,8H2,1H3
InChIKeyFZZYWWNPBYMOIA-UHFFFAOYSA-N
MW230.33 g/mol
LogP3.69
Rot. Bonds

About 4a-methyl-3,4-dihydro-2H-thioxanthen-1-one

4a-methyl-3,4-dihydro-2H-thioxanthen-1-one (PubChem CID 86252157) has the molecular formula C14H14OS and a molecular weight of 230.33 g/mol. Its IUPAC name is 4a-methyl-3,4-dihydro-2H-thioxanthen-1-one.

Molecular Properties

Compound Name4a-methyl-3,4-dihydro-2H-thioxanthen-1-one
PubChem CID86252157
Molecular FormulaC14H14OS
Molecular Weight230.33 g/mol
Exact Mass230.08
IUPAC Name4a-methyl-3,4-dihydro-2H-thioxanthen-1-one
SMILESCC12CCCC(=O)C1=Cc1ccccc1S2
InChIInChI=1S/C14H14OS/c1-14-8-4-6-12(15)11(14)9-10-5-2-3-7-13(10)16-14/h2-3,5,7,9H,4,6,8H2,1H3
InChIKeyFZZYWWNPBYMOIA-UHFFFAOYSA-N
XLogP3.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 121224258
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CID 59542260
2,2-dimethyl-4H-1,4-benzothiazin-3-one
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3',3'-dimethylspiro[1H-naphthalene-2,2'-cyclohexane]-1'-one
CID 46215753
spiro[4,5-dihydro-3H-1-benzothiepine-2,1'-cyclohexane]
CID 11107217
3a-methyl-1,2,3,4-tetrahydrocyclopenta[b]quinoline
CID 102386267
2,3-diphenylcyclohex-2-en-1-one
CID 2748361
(3R)-3-methyl-3-phenylcyclohexan-1-one
CID 11506594
(6R)-6-methyl-6-phenyloxan-2-one
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Frequently Asked Questions

What is the IUPAC name of 4a-methyl-3,4-dihydro-2H-thioxanthen-1-one?
The IUPAC name of 4a-methyl-3,4-dihydro-2H-thioxanthen-1-one (CID 86252157) is 4a-methyl-3,4-dihydro-2H-thioxanthen-1-one.
What is the SMILES notation for 4a-methyl-3,4-dihydro-2H-thioxanthen-1-one?
The canonical SMILES for 4a-methyl-3,4-dihydro-2H-thioxanthen-1-one is CC12CCCC(=O)C1=Cc1ccccc1S2.
What is the InChIKey of 4a-methyl-3,4-dihydro-2H-thioxanthen-1-one?
The InChIKey is FZZYWWNPBYMOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14OS/c1-14-8-4-6-12(15)11(14)9-10-5-2-3-7-13(10)16-14/h2-3,5,7,9H,4,6,8H2,1H3.
What are the key properties of 4a-methyl-3,4-dihydro-2H-thioxanthen-1-one?
4a-methyl-3,4-dihydro-2H-thioxanthen-1-one has a molecular weight of 230.33 g/mol, XLogP of 3.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-methyl-3,4-dihydro-2H-thioxanthen-1-one is sourced from PubChem (CID 86252157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).