6,6-dimethyl-3-methylsulfanyl-1-phenyl-5,7-dihydro-2-benzothiophen-4-one

C17H18OS2 — CID 11077523

IUPAC6,6-dimethyl-3-methylsulfanyl-1-phenyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCSc1sc(-c2ccccc2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H18OS2/c1-17(2)9-12-14(13(18)10-17)16(19-3)20-15(12)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyUTAFYYODHNXNBD-UHFFFAOYSA-N
MW302.46 g/mol
LogP5.29
Rot. Bonds2

About 6,6-dimethyl-3-methylsulfanyl-1-phenyl-5,7-dihydro-2-benzothiophen-4-one

6,6-dimethyl-3-methylsulfanyl-1-phenyl-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 11077523) has the molecular formula C17H18OS2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 6,6-dimethyl-3-methylsulfanyl-1-phenyl-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name6,6-dimethyl-3-methylsulfanyl-1-phenyl-5,7-dihydro-2-benzothiophen-4-one
PubChem CID11077523
Molecular FormulaC17H18OS2
Molecular Weight302.46 g/mol
Exact Mass302.08
IUPAC Name6,6-dimethyl-3-methylsulfanyl-1-phenyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCSc1sc(-c2ccccc2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H18OS2/c1-17(2)9-12-14(13(18)10-17)16(19-3)20-15(12)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyUTAFYYODHNXNBD-UHFFFAOYSA-N
XLogP5.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Naphtho(2,3-c)thiophene-4,9-dione
CID 288473
1-Acetyl-3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one
CID 2820045
3-benzylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
CID 2820200
1-Acetyl-6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5,7-dihydro-2-benzothiophen-4-one
CID 2821019
9H-benzo[f][1]benzothiol-4-one
CID 44418789
3-Phenyl-1-(3-phenylthiophen-2-yl)propan-1-one
CID 66633044
2-(Pentamethylbenzoyl)thiophene
CID 519440
1-(3-Phenylthiophen-2-yl)ethanone
CID 901541
1-Acetyl-3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one
CID 2821018
3-Phenylbenzo[g][1]benzothiole-4,5-dione
CID 45481552
(E)-1-[4-[(E)-styryl]phenyl]-3-(2-thienyl)prop-2-en-1-one
CID 56946815
(3-Methylphenyl)-(5-phenylthiophen-2-yl)methanone
CID 90683468

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-methylsulfanyl-1-phenyl-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 6,6-dimethyl-3-methylsulfanyl-1-phenyl-5,7-dihydro-2-benzothiophen-4-one (CID 11077523) is 6,6-dimethyl-3-methylsulfanyl-1-phenyl-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 6,6-dimethyl-3-methylsulfanyl-1-phenyl-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 6,6-dimethyl-3-methylsulfanyl-1-phenyl-5,7-dihydro-2-benzothiophen-4-one is CSc1sc(-c2ccccc2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 6,6-dimethyl-3-methylsulfanyl-1-phenyl-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is UTAFYYODHNXNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18OS2/c1-17(2)9-12-14(13(18)10-17)16(19-3)20-15(12)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3.
What are the key properties of 6,6-dimethyl-3-methylsulfanyl-1-phenyl-5,7-dihydro-2-benzothiophen-4-one?
6,6-dimethyl-3-methylsulfanyl-1-phenyl-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 302.46 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-methylsulfanyl-1-phenyl-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 11077523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).