4-fluoro-7-propan-2-yl-3,4-dihydro-2H-1,5λ6-benzoxathiepine 5,5-dioxide

C12H15FO3S — CID 170392249

IUPAC4-fluoro-7-propan-2-yl-3,4-dihydro-2H-1,5λ6-benzoxathiepine 5,5-dioxide
SMILESCC(C)c1ccc2c(c1)S(=O)(=O)C(F)CCO2
InChIInChI=1S/C12H15FO3S/c1-8(2)9-3-4-10-11(7-9)17(14,15)12(13)5-6-16-10/h3-4,7-8,12H,5-6H2,1-2H3
InChIKeyLDLJPTYPWMCBQH-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.66
Rot. Bonds1

About 4-fluoro-7-propan-2-yl-3,4-dihydro-2H-1,5λ6-benzoxathiepine 5,5-dioxide

4-fluoro-7-propan-2-yl-3,4-dihydro-2H-1,5λ6-benzoxathiepine 5,5-dioxide (PubChem CID 170392249) has the molecular formula C12H15FO3S and a molecular weight of 258.31 g/mol. Its IUPAC name is 4-fluoro-7-propan-2-yl-3,4-dihydro-2H-1,5λ6-benzoxathiepine 5,5-dioxide.

Molecular Properties

Compound Name4-fluoro-7-propan-2-yl-3,4-dihydro-2H-1,5λ6-benzoxathiepine 5,5-dioxide
PubChem CID170392249
Molecular FormulaC12H15FO3S
Molecular Weight258.31 g/mol
Exact Mass258.07
IUPAC Name4-fluoro-7-propan-2-yl-3,4-dihydro-2H-1,5λ6-benzoxathiepine 5,5-dioxide
SMILESCC(C)c1ccc2c(c1)S(=O)(=O)C(F)CCO2
InChIInChI=1S/C12H15FO3S/c1-8(2)9-3-4-10-11(7-9)17(14,15)12(13)5-6-16-10/h3-4,7-8,12H,5-6H2,1-2H3
InChIKeyLDLJPTYPWMCBQH-UHFFFAOYSA-N
XLogP2.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-fluoro-7-propan-2-yl-3,4-dihydro-2H-1,5λ6-benzoxathiepine 5,5-dioxide with MolForge

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Related Compounds

6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
4-amino-7-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride
CID 71695515
2-(6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl)acetic acid
CID 82083096
azane;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 159540292
(4R,5S)-4-amino-7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 94985824
4-methyl-7-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 162779134
5-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-2,3-dihydro-1-benzofuran
CID 158005969
N-methyl-2-(6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl)acetamide
CID 82086564
2,2,3,3-tetradeuterio-6-propan-2-yl-1,4-benzodioxine
CID 88993276
1-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanamine
CID 82243150
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-propan-2-ylaniline
CID 104768252
2-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 134391362

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-7-propan-2-yl-3,4-dihydro-2H-1,5λ6-benzoxathiepine 5,5-dioxide?
The IUPAC name of 4-fluoro-7-propan-2-yl-3,4-dihydro-2H-1,5λ6-benzoxathiepine 5,5-dioxide (CID 170392249) is 4-fluoro-7-propan-2-yl-3,4-dihydro-2H-1,5λ6-benzoxathiepine 5,5-dioxide.
What is the SMILES notation for 4-fluoro-7-propan-2-yl-3,4-dihydro-2H-1,5λ6-benzoxathiepine 5,5-dioxide?
The canonical SMILES for 4-fluoro-7-propan-2-yl-3,4-dihydro-2H-1,5λ6-benzoxathiepine 5,5-dioxide is CC(C)c1ccc2c(c1)S(=O)(=O)C(F)CCO2.
What is the InChIKey of 4-fluoro-7-propan-2-yl-3,4-dihydro-2H-1,5λ6-benzoxathiepine 5,5-dioxide?
The InChIKey is LDLJPTYPWMCBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3S/c1-8(2)9-3-4-10-11(7-9)17(14,15)12(13)5-6-16-10/h3-4,7-8,12H,5-6H2,1-2H3.
What are the key properties of 4-fluoro-7-propan-2-yl-3,4-dihydro-2H-1,5λ6-benzoxathiepine 5,5-dioxide?
4-fluoro-7-propan-2-yl-3,4-dihydro-2H-1,5λ6-benzoxathiepine 5,5-dioxide has a molecular weight of 258.31 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-7-propan-2-yl-3,4-dihydro-2H-1,5λ6-benzoxathiepine 5,5-dioxide is sourced from PubChem (CID 170392249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).