2-[2-methylsulfanyl-4-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione

C17H15F3O3S2 — CID 91156665

IUPAC2-[2-methylsulfanyl-4-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione
SMILESCSC1Cc2c(ccc(C(=O)C3C(=O)CCCC3=O)c2C(F)(F)F)S1
InChIInChI=1S/C17H15F3O3S2/c1-24-13-7-9-12(25-13)6-5-8(15(9)17(18,19)20)16(23)14-10(21)3-2-4-11(14)22/h5-6,13-14H,2-4,7H2,1H3
InChIKeyHYBJFRBOMDNWRD-UHFFFAOYSA-N
MW388.43 g/mol
LogP4.16
Rot. Bonds3

About 2-[2-methylsulfanyl-4-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione

2-[2-methylsulfanyl-4-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione (PubChem CID 91156665) has the molecular formula C17H15F3O3S2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[2-methylsulfanyl-4-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[2-methylsulfanyl-4-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione
PubChem CID91156665
Molecular FormulaC17H15F3O3S2
Molecular Weight388.43 g/mol
Exact Mass388.04
IUPAC Name2-[2-methylsulfanyl-4-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione
SMILESCSC1Cc2c(ccc(C(=O)C3C(=O)CCCC3=O)c2C(F)(F)F)S1
InChIInChI=1S/C17H15F3O3S2/c1-24-13-7-9-12(25-13)6-5-8(15(9)17(18,19)20)16(23)14-10(21)3-2-4-11(14)22/h5-6,13-14H,2-4,7H2,1H3
InChIKeyHYBJFRBOMDNWRD-UHFFFAOYSA-N
XLogP4.16
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2-ethylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexane-1,3-dione
CID 139911848
2-[2-methyl-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione
CID 141247193
2-[2,7-bis(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione
CID 87069136
2-(4-methyl-2-methylsulfanyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione
CID 90975367
2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methoxy-N-methylacetamide
CID 123263052
2-[7-(methoxymethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione
CID 141247139
2-(2-bromo-4-methyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione
CID 91362234
4-methyl-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohept-4-ene-1,3-dione
CID 54138062
2-[4-chloro-2-(2-methoxyiminoethylsulfanyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione
CID 72642182
2-(2-chlorobenzoyl)cyclohexane-1,3-dione
CID 14301628
3-chloro-2-(4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one
CID 139911846
2-(2,2-difluoropropanoyl)cyclohexane-1,3-dione
CID 130495259

Frequently Asked Questions

What is the IUPAC name of 2-[2-methylsulfanyl-4-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[2-methylsulfanyl-4-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione (CID 91156665) is 2-[2-methylsulfanyl-4-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[2-methylsulfanyl-4-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[2-methylsulfanyl-4-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione is CSC1Cc2c(ccc(C(=O)C3C(=O)CCCC3=O)c2C(F)(F)F)S1.
What is the InChIKey of 2-[2-methylsulfanyl-4-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione?
The InChIKey is HYBJFRBOMDNWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O3S2/c1-24-13-7-9-12(25-13)6-5-8(15(9)17(18,19)20)16(23)14-10(21)3-2-4-11(14)22/h5-6,13-14H,2-4,7H2,1H3.
What are the key properties of 2-[2-methylsulfanyl-4-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione?
2-[2-methylsulfanyl-4-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione has a molecular weight of 388.43 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylsulfanyl-4-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione is sourced from PubChem (CID 91156665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).