6-methoxy-3-phenyl-3H-2-benzothiophen-1-one

C15H12O2S — CID 24972502

IUPAC6-methoxy-3-phenyl-3H-2-benzothiophen-1-one
SMILESCOc1ccc2c(c1)C(=O)SC2c1ccccc1
InChIInChI=1S/C15H12O2S/c1-17-11-7-8-12-13(9-11)15(16)18-14(12)10-5-3-2-4-6-10/h2-9,14H,1H3
InChIKeyFYVGHICAEQWPPY-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.67
Rot. Bonds2

About 6-methoxy-3-phenyl-3H-2-benzothiophen-1-one

6-methoxy-3-phenyl-3H-2-benzothiophen-1-one (PubChem CID 24972502) has the molecular formula C15H12O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 6-methoxy-3-phenyl-3H-2-benzothiophen-1-one.

Molecular Properties

Compound Name6-methoxy-3-phenyl-3H-2-benzothiophen-1-one
PubChem CID24972502
Molecular FormulaC15H12O2S
Molecular Weight256.33 g/mol
Exact Mass256.06
IUPAC Name6-methoxy-3-phenyl-3H-2-benzothiophen-1-one
SMILESCOc1ccc2c(c1)C(=O)SC2c1ccccc1
InChIInChI=1S/C15H12O2S/c1-17-11-7-8-12-13(9-11)15(16)18-14(12)10-5-3-2-4-6-10/h2-9,14H,1H3
InChIKeyFYVGHICAEQWPPY-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-3-(4-methoxyphenyl)-3H-2-benzothiophen-1-one
CID 585576
5-methoxy-1-phenyl-1,3-dihydroinden-2-one
CID 14640420
6-methoxy-1-phenyl-3,4-dihydro-1H-naphthalen-2-one
CID 10243928
3-(4-methoxyphenyl)-N-phenyl-3H-2-benzothiophen-1-imine
CID 122231507
3-bromo-6-methoxy-2,3-dihydroinden-1-one
CID 23250652
ethyl (3Z)-3-(1-hydroxyethylidene)-5-methoxy-1-phenyl-1,2-dihydroindene-2-carboxylate
CID 143123781
7-methoxy-3-(4-methoxyphenyl)-4-methyl-3,4-dihydroisochromen-1-one
CID 135033304
(3R,4S)-7-methoxy-3-phenyl-4-(4-phenylmethoxyphenyl)-3,4-dihydrochromen-2-one
CID 134938886
8-methoxy-5-phenyl-1,2,4,5-tetrahydro-2-benzazepin-3-one
CID 102581392
7-methoxy-4-(2-methoxyphenyl)-3,4-dihydro-2H-naphthalen-1-one
CID 12623955
(7S)-10-methoxy-2-methyl-6,7-diphenyl-7H-benzo[d][1]benzazepine
CID 132566743
(6R,10bR)-8-methoxy-6-phenyl-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
CID 67543903

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-phenyl-3H-2-benzothiophen-1-one?
The IUPAC name of 6-methoxy-3-phenyl-3H-2-benzothiophen-1-one (CID 24972502) is 6-methoxy-3-phenyl-3H-2-benzothiophen-1-one.
What is the SMILES notation for 6-methoxy-3-phenyl-3H-2-benzothiophen-1-one?
The canonical SMILES for 6-methoxy-3-phenyl-3H-2-benzothiophen-1-one is COc1ccc2c(c1)C(=O)SC2c1ccccc1.
What is the InChIKey of 6-methoxy-3-phenyl-3H-2-benzothiophen-1-one?
The InChIKey is FYVGHICAEQWPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O2S/c1-17-11-7-8-12-13(9-11)15(16)18-14(12)10-5-3-2-4-6-10/h2-9,14H,1H3.
What are the key properties of 6-methoxy-3-phenyl-3H-2-benzothiophen-1-one?
6-methoxy-3-phenyl-3H-2-benzothiophen-1-one has a molecular weight of 256.33 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-phenyl-3H-2-benzothiophen-1-one is sourced from PubChem (CID 24972502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).