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

C12H19F3O2S2 — CID 58105842

IUPAC(2-methyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1(C)CSCCCS1)C(F)(F)F
InChIInChI=1S/C12H19F3O2S2/c1-4-10(2,12(13,14)15)9(16)17-11(3)8-18-6-5-7-19-11/h4-8H2,1-3H3
InChIKeyMMTHLNFRJRGFOX-UHFFFAOYSA-N
MW316.41 g/mol
LogP4.09
Rot. Bonds3

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

(2-methyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 58105842) has the molecular formula C12H19F3O2S2 and a molecular weight of 316.41 g/mol. Its IUPAC name is (2-methyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name(2-methyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID58105842
Molecular FormulaC12H19F3O2S2
Molecular Weight316.41 g/mol
Exact Mass316.08
IUPAC Name(2-methyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1(C)CSCCCS1)C(F)(F)F
InChIInChI=1S/C12H19F3O2S2/c1-4-10(2,12(13,14)15)9(16)17-11(3)8-18-6-5-7-19-11/h4-8H2,1-3H3
InChIKeyMMTHLNFRJRGFOX-UHFFFAOYSA-N
XLogP4.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of (2-methyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate (CID 58105842) is (2-methyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for (2-methyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for (2-methyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1(C)CSCCCS1)C(F)(F)F.
What is the InChIKey of (2-methyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is MMTHLNFRJRGFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O2S2/c1-4-10(2,12(13,14)15)9(16)17-11(3)8-18-6-5-7-19-11/h4-8H2,1-3H3.
What are the key properties of (2-methyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate?
(2-methyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 316.41 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58105842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).