(3R)-3-(trifluoromethylsulfanyl)-2,3-dihydro-1,4-benzodioxine

C9H7F3O2S — CID 125483606

IUPAC(3R)-3-(trifluoromethylsulfanyl)-2,3-dihydro-1,4-benzodioxine
SMILESFC(F)(F)S[C@@H]1COc2ccccc2O1
InChIInChI=1S/C9H7F3O2S/c10-9(11,12)15-8-5-13-6-3-1-2-4-7(6)14-8/h1-4,8H,5H2/t8-/m1/s1
InChIKeyCAKBFEGJUIEHCF-MRVPVSSYSA-N
MW236.21 g/mol
LogP3.04
Rot. Bonds1

About (3R)-3-(trifluoromethylsulfanyl)-2,3-dihydro-1,4-benzodioxine

(3R)-3-(trifluoromethylsulfanyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 125483606) has the molecular formula C9H7F3O2S and a molecular weight of 236.21 g/mol. Its IUPAC name is (3R)-3-(trifluoromethylsulfanyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name(3R)-3-(trifluoromethylsulfanyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID125483606
Molecular FormulaC9H7F3O2S
Molecular Weight236.21 g/mol
Exact Mass236.01
IUPAC Name(3R)-3-(trifluoromethylsulfanyl)-2,3-dihydro-1,4-benzodioxine
SMILESFC(F)(F)S[C@@H]1COc2ccccc2O1
InChIInChI=1S/C9H7F3O2S/c10-9(11,12)15-8-5-13-6-3-1-2-4-7(6)14-8/h1-4,8H,5H2/t8-/m1/s1
InChIKeyCAKBFEGJUIEHCF-MRVPVSSYSA-N
XLogP3.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 84666894
(3R)-3-[(2S)-oxiran-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 12736709
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,2,2-trifluoroethanamine
CID 54892953
2-(2,3-dihydro-1,4-benzodioxin-3-yl)propan-2-ol
CID 84665334
(3S)-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine
CID 94841715
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,4,4-trifluorobutan-1-amine
CID 65352554
2,3-dihydro-1,4-benzodioxin-3-ylmethanamine
CID 15053
2,3-dihydro-1,4-benzodioxine-3-carbonitrile
CID 2735839
(3R)-3-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
CID 736477
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
1-(2,3-dihydro-1,4-benzodioxin-3-yl)piperidine
CID 54425684

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(trifluoromethylsulfanyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of (3R)-3-(trifluoromethylsulfanyl)-2,3-dihydro-1,4-benzodioxine (CID 125483606) is (3R)-3-(trifluoromethylsulfanyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for (3R)-3-(trifluoromethylsulfanyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for (3R)-3-(trifluoromethylsulfanyl)-2,3-dihydro-1,4-benzodioxine is FC(F)(F)S[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3R)-3-(trifluoromethylsulfanyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is CAKBFEGJUIEHCF-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H7F3O2S/c10-9(11,12)15-8-5-13-6-3-1-2-4-7(6)14-8/h1-4,8H,5H2/t8-/m1/s1.
What are the key properties of (3R)-3-(trifluoromethylsulfanyl)-2,3-dihydro-1,4-benzodioxine?
(3R)-3-(trifluoromethylsulfanyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 236.21 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(trifluoromethylsulfanyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 125483606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).