5-methylsulfanyl-7-[2-methyl-1-[3-(trifluoromethyl)oxiran-2-yl]propan-2-yl]-2,3-dihydro-1-benzofuran

C16H19F3O2S — CID 141233866

IUPAC5-methylsulfanyl-7-[2-methyl-1-[3-(trifluoromethyl)oxiran-2-yl]propan-2-yl]-2,3-dihydro-1-benzofuran
SMILESCSc1cc2c(c(C(C)(C)CC3OC3C(F)(F)F)c1)OCC2
InChIInChI=1S/C16H19F3O2S/c1-15(2,8-12-14(21-12)16(17,18)19)11-7-10(22-3)6-9-4-5-20-13(9)11/h6-7,12,14H,4-5,8H2,1-3H3
InChIKeyPVEBYZSHJROGTK-UHFFFAOYSA-N
MW332.39 g/mol
LogP4.34
Rot. Bonds4

About 5-methylsulfanyl-7-[2-methyl-1-[3-(trifluoromethyl)oxiran-2-yl]propan-2-yl]-2,3-dihydro-1-benzofuran

5-methylsulfanyl-7-[2-methyl-1-[3-(trifluoromethyl)oxiran-2-yl]propan-2-yl]-2,3-dihydro-1-benzofuran (PubChem CID 141233866) has the molecular formula C16H19F3O2S and a molecular weight of 332.39 g/mol. Its IUPAC name is 5-methylsulfanyl-7-[2-methyl-1-[3-(trifluoromethyl)oxiran-2-yl]propan-2-yl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-methylsulfanyl-7-[2-methyl-1-[3-(trifluoromethyl)oxiran-2-yl]propan-2-yl]-2,3-dihydro-1-benzofuran
PubChem CID141233866
Molecular FormulaC16H19F3O2S
Molecular Weight332.39 g/mol
Exact Mass332.11
IUPAC Name5-methylsulfanyl-7-[2-methyl-1-[3-(trifluoromethyl)oxiran-2-yl]propan-2-yl]-2,3-dihydro-1-benzofuran
SMILESCSc1cc2c(c(C(C)(C)CC3OC3C(F)(F)F)c1)OCC2
InChIInChI=1S/C16H19F3O2S/c1-15(2,8-12-14(21-12)16(17,18)19)11-7-10(22-3)6-9-4-5-20-13(9)11/h6-7,12,14H,4-5,8H2,1-3H3
InChIKeyPVEBYZSHJROGTK-UHFFFAOYSA-N
XLogP4.34
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(methylsulfanylmethyl)pentan-2-ol
CID 160630712
(2R,3S)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-amine;(2S,3R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-amine
CID 160797956
4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-2-(trifluoromethyl)pentan-1-ol
CID 71098804
4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid
CID 66726115
(2S)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxirane-2-carboxamide
CID 89250476
(2R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxirane-2-carboxamide
CID 89250477
5-(5-ethyl-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2,5-dimethylhexan-2-ol
CID 143024611
1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methanimidoyl-4-methylpentan-2-ol
CID 141149059
(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-(hydroxysulfinothioylmethyl)-4-methylpentan-2-ol
CID 143675348
2-(aminomethyl)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methylpentan-2-ol
CID 141203029
3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylbutan-1-amine
CID 104545065
trans-(1S,2S)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-2-(trifluoromethyl)cyclobutane-1-carboxamide
CID 147437897

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-7-[2-methyl-1-[3-(trifluoromethyl)oxiran-2-yl]propan-2-yl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-methylsulfanyl-7-[2-methyl-1-[3-(trifluoromethyl)oxiran-2-yl]propan-2-yl]-2,3-dihydro-1-benzofuran (CID 141233866) is 5-methylsulfanyl-7-[2-methyl-1-[3-(trifluoromethyl)oxiran-2-yl]propan-2-yl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-methylsulfanyl-7-[2-methyl-1-[3-(trifluoromethyl)oxiran-2-yl]propan-2-yl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-methylsulfanyl-7-[2-methyl-1-[3-(trifluoromethyl)oxiran-2-yl]propan-2-yl]-2,3-dihydro-1-benzofuran is CSc1cc2c(c(C(C)(C)CC3OC3C(F)(F)F)c1)OCC2.
What is the InChIKey of 5-methylsulfanyl-7-[2-methyl-1-[3-(trifluoromethyl)oxiran-2-yl]propan-2-yl]-2,3-dihydro-1-benzofuran?
The InChIKey is PVEBYZSHJROGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O2S/c1-15(2,8-12-14(21-12)16(17,18)19)11-7-10(22-3)6-9-4-5-20-13(9)11/h6-7,12,14H,4-5,8H2,1-3H3.
What are the key properties of 5-methylsulfanyl-7-[2-methyl-1-[3-(trifluoromethyl)oxiran-2-yl]propan-2-yl]-2,3-dihydro-1-benzofuran?
5-methylsulfanyl-7-[2-methyl-1-[3-(trifluoromethyl)oxiran-2-yl]propan-2-yl]-2,3-dihydro-1-benzofuran has a molecular weight of 332.39 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-7-[2-methyl-1-[3-(trifluoromethyl)oxiran-2-yl]propan-2-yl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 141233866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).