5-butan-2-yl-6-(trifluoromethyl)-2,3-dihydro-1,4-oxathiine

C9H13F3OS — CID 143062862

IUPAC5-butan-2-yl-6-(trifluoromethyl)-2,3-dihydro-1,4-oxathiine
SMILESCCC(C)C1=C(C(F)(F)F)OCCS1
InChIInChI=1S/C9H13F3OS/c1-3-6(2)7-8(9(10,11)12)13-4-5-14-7/h6H,3-5H2,1-2H3
InChIKeySIJKXTGOMWQQQC-UHFFFAOYSA-N
MW226.26 g/mol
LogP3.57
Rot. Bonds2

About 5-butan-2-yl-6-(trifluoromethyl)-2,3-dihydro-1,4-oxathiine

5-butan-2-yl-6-(trifluoromethyl)-2,3-dihydro-1,4-oxathiine (PubChem CID 143062862) has the molecular formula C9H13F3OS and a molecular weight of 226.26 g/mol. Its IUPAC name is 5-butan-2-yl-6-(trifluoromethyl)-2,3-dihydro-1,4-oxathiine.

Molecular Properties

Compound Name5-butan-2-yl-6-(trifluoromethyl)-2,3-dihydro-1,4-oxathiine
PubChem CID143062862
Molecular FormulaC9H13F3OS
Molecular Weight226.26 g/mol
Exact Mass226.06
IUPAC Name5-butan-2-yl-6-(trifluoromethyl)-2,3-dihydro-1,4-oxathiine
SMILESCCC(C)C1=C(C(F)(F)F)OCCS1
InChIInChI=1S/C9H13F3OS/c1-3-6(2)7-8(9(10,11)12)13-4-5-14-7/h6H,3-5H2,1-2H3
InChIKeySIJKXTGOMWQQQC-UHFFFAOYSA-N
XLogP3.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-butan-2-yl-6-(trifluoromethyl)-2,3-dihydro-1,4-oxathiine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-6-(trifluoromethyl)-2,3-dihydro-1,4-oxathiine?
The IUPAC name of 5-butan-2-yl-6-(trifluoromethyl)-2,3-dihydro-1,4-oxathiine (CID 143062862) is 5-butan-2-yl-6-(trifluoromethyl)-2,3-dihydro-1,4-oxathiine.
What is the SMILES notation for 5-butan-2-yl-6-(trifluoromethyl)-2,3-dihydro-1,4-oxathiine?
The canonical SMILES for 5-butan-2-yl-6-(trifluoromethyl)-2,3-dihydro-1,4-oxathiine is CCC(C)C1=C(C(F)(F)F)OCCS1.
What is the InChIKey of 5-butan-2-yl-6-(trifluoromethyl)-2,3-dihydro-1,4-oxathiine?
The InChIKey is SIJKXTGOMWQQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3OS/c1-3-6(2)7-8(9(10,11)12)13-4-5-14-7/h6H,3-5H2,1-2H3.
What are the key properties of 5-butan-2-yl-6-(trifluoromethyl)-2,3-dihydro-1,4-oxathiine?
5-butan-2-yl-6-(trifluoromethyl)-2,3-dihydro-1,4-oxathiine has a molecular weight of 226.26 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-6-(trifluoromethyl)-2,3-dihydro-1,4-oxathiine is sourced from PubChem (CID 143062862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).