7-methoxy-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine

C10H9F3O2S — CID 14874622

IUPAC7-methoxy-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine
SMILESCOc1ccc2c(c1)OCC(C(F)(F)F)S2
InChIInChI=1S/C10H9F3O2S/c1-14-6-2-3-8-7(4-6)15-5-9(16-8)10(11,12)13/h2-4,9H,5H2,1H3
InChIKeyWTCGUSRUZSEIHZ-UHFFFAOYSA-N
MW250.24 g/mol
LogP3.11
Rot. Bonds1

About 7-methoxy-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine

7-methoxy-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine (PubChem CID 14874622) has the molecular formula C10H9F3O2S and a molecular weight of 250.24 g/mol. Its IUPAC name is 7-methoxy-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine.

Molecular Properties

Compound Name7-methoxy-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine
PubChem CID14874622
Molecular FormulaC10H9F3O2S
Molecular Weight250.24 g/mol
Exact Mass250.03
IUPAC Name7-methoxy-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine
SMILESCOc1ccc2c(c1)OCC(C(F)(F)F)S2
InChIInChI=1S/C10H9F3O2S/c1-14-6-2-3-8-7(4-6)15-5-9(16-8)10(11,12)13/h2-4,9H,5H2,1H3
InChIKeyWTCGUSRUZSEIHZ-UHFFFAOYSA-N
XLogP3.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine?
The IUPAC name of 7-methoxy-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine (CID 14874622) is 7-methoxy-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine.
What is the SMILES notation for 7-methoxy-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine?
The canonical SMILES for 7-methoxy-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine is COc1ccc2c(c1)OCC(C(F)(F)F)S2.
What is the InChIKey of 7-methoxy-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine?
The InChIKey is WTCGUSRUZSEIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2S/c1-14-6-2-3-8-7(4-6)15-5-9(16-8)10(11,12)13/h2-4,9H,5H2,1H3.
What are the key properties of 7-methoxy-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine?
7-methoxy-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine has a molecular weight of 250.24 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine is sourced from PubChem (CID 14874622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).