(6,6-dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate

C13H21F3O2S2 — CID 58105791

IUPAC(6,6-dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1CSCC(C)(C)CS1)C(F)(F)F
InChIInChI=1S/C13H21F3O2S2/c1-5-12(4,13(14,15)16)10(17)18-9-6-19-7-11(2,3)8-20-9/h9H,5-8H2,1-4H3
InChIKeyOTFHEAOQZFAXEL-UHFFFAOYSA-N
MW330.44 g/mol
LogP4.34
Rot. Bonds3

About (6,6-dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate

(6,6-dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 58105791) has the molecular formula C13H21F3O2S2 and a molecular weight of 330.44 g/mol. Its IUPAC name is (6,6-dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name(6,6-dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID58105791
Molecular FormulaC13H21F3O2S2
Molecular Weight330.44 g/mol
Exact Mass330.09
IUPAC Name(6,6-dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1CSCC(C)(C)CS1)C(F)(F)F
InChIInChI=1S/C13H21F3O2S2/c1-5-12(4,13(14,15)16)10(17)18-9-6-19-7-11(2,3)8-20-9/h9H,5-8H2,1-4H3
InChIKeyOTFHEAOQZFAXEL-UHFFFAOYSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6,6-dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of (6,6-dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate (CID 58105791) is (6,6-dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for (6,6-dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for (6,6-dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1CSCC(C)(C)CS1)C(F)(F)F.
What is the InChIKey of (6,6-dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is OTFHEAOQZFAXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O2S2/c1-5-12(4,13(14,15)16)10(17)18-9-6-19-7-11(2,3)8-20-9/h9H,5-8H2,1-4H3.
What are the key properties of (6,6-dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate?
(6,6-dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 330.44 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58105791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).