6-methyl-3-(trifluoromethyl)-2,3-dihydro-1,4lambda4-benzoxathiine 4-oxide

C10H9F3O2S — CID 573518

IUPAC6-methyl-3-(trifluoromethyl)-2,3-dihydro-1,4lambda4-benzoxathiine 4-oxide
SMILESCc1ccc2c(c1)S(=O)C(C(F)(F)F)CO2
InChIInChI=1S/C10H9F3O2S/c1-6-2-3-7-8(4-6)16(14)9(5-15-7)10(11,12)13/h2-4,9H,5H2,1H3
InChIKeyPOGQZLJHUILGHT-UHFFFAOYSA-N
MW250.24 g/mol
LogP2.43
Rot. Bonds

About 6-methyl-3-(trifluoromethyl)-2,3-dihydro-1,4lambda4-benzoxathiine 4-oxide

6-methyl-3-(trifluoromethyl)-2,3-dihydro-1,4lambda4-benzoxathiine 4-oxide (PubChem CID 573518) has the molecular formula C10H9F3O2S and a molecular weight of 250.24 g/mol. Its IUPAC name is 6-methyl-3-(trifluoromethyl)-2,3-dihydro-1,4lambda4-benzoxathiine 4-oxide.

Molecular Properties

Compound Name6-methyl-3-(trifluoromethyl)-2,3-dihydro-1,4lambda4-benzoxathiine 4-oxide
PubChem CID573518
Molecular FormulaC10H9F3O2S
Molecular Weight250.24 g/mol
Exact Mass250.03
IUPAC Name6-methyl-3-(trifluoromethyl)-2,3-dihydro-1,4lambda4-benzoxathiine 4-oxide
SMILESCc1ccc2c(c1)S(=O)C(C(F)(F)F)CO2
InChIInChI=1S/C10H9F3O2S/c1-6-2-3-7-8(4-6)16(14)9(5-15-7)10(11,12)13/h2-4,9H,5H2,1H3
InChIKeyPOGQZLJHUILGHT-UHFFFAOYSA-N
XLogP2.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(trifluoromethyl)-2,3-dihydro-1,4lambda4-benzoxathiine 4-oxide?
The IUPAC name of 6-methyl-3-(trifluoromethyl)-2,3-dihydro-1,4lambda4-benzoxathiine 4-oxide (CID 573518) is 6-methyl-3-(trifluoromethyl)-2,3-dihydro-1,4lambda4-benzoxathiine 4-oxide.
What is the SMILES notation for 6-methyl-3-(trifluoromethyl)-2,3-dihydro-1,4lambda4-benzoxathiine 4-oxide?
The canonical SMILES for 6-methyl-3-(trifluoromethyl)-2,3-dihydro-1,4lambda4-benzoxathiine 4-oxide is Cc1ccc2c(c1)S(=O)C(C(F)(F)F)CO2.
What is the InChIKey of 6-methyl-3-(trifluoromethyl)-2,3-dihydro-1,4lambda4-benzoxathiine 4-oxide?
The InChIKey is POGQZLJHUILGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2S/c1-6-2-3-7-8(4-6)16(14)9(5-15-7)10(11,12)13/h2-4,9H,5H2,1H3.
What are the key properties of 6-methyl-3-(trifluoromethyl)-2,3-dihydro-1,4lambda4-benzoxathiine 4-oxide?
6-methyl-3-(trifluoromethyl)-2,3-dihydro-1,4lambda4-benzoxathiine 4-oxide has a molecular weight of 250.24 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(trifluoromethyl)-2,3-dihydro-1,4lambda4-benzoxathiine 4-oxide is sourced from PubChem (CID 573518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).