(5,7-dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate

C13H21F3O2S2 — CID 58105767

IUPAC(5,7-dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1CSC(C)CC(C)S1)C(F)(F)F
InChIInChI=1S/C13H21F3O2S2/c1-5-12(4,13(14,15)16)11(17)18-10-7-19-8(2)6-9(3)20-10/h8-10H,5-7H2,1-4H3
InChIKeyCUAUERACQSZVSC-UHFFFAOYSA-N
MW330.44 g/mol
LogP4.48
Rot. Bonds3

About (5,7-dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate

(5,7-dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 58105767) has the molecular formula C13H21F3O2S2 and a molecular weight of 330.44 g/mol. Its IUPAC name is (5,7-dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name(5,7-dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID58105767
Molecular FormulaC13H21F3O2S2
Molecular Weight330.44 g/mol
Exact Mass330.09
IUPAC Name(5,7-dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1CSC(C)CC(C)S1)C(F)(F)F
InChIInChI=1S/C13H21F3O2S2/c1-5-12(4,13(14,15)16)11(17)18-10-7-19-8(2)6-9(3)20-10/h8-10H,5-7H2,1-4H3
InChIKeyCUAUERACQSZVSC-UHFFFAOYSA-N
XLogP4.48
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 ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,3-Dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
CID 58105772
(6,6-Dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
CID 58105791
1,4-Dithiepan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 58105832
(2-Methyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
CID 58105842
2-Methylpropyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate
CID 87339889
2-Methylpropyl 2-(5,5-difluoropentylsulfanyl)-3-methylbutanoate
CID 87339910
Butyl 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoate
CID 87339944
2-Methylpropyl 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoate
CID 87340287
Ethyl 2-(4,4-difluorohexylsulfanyl)-3-methylbutanoate
CID 87340294
Propyl 2-(4,4-difluorohexylsulfanyl)-3-methylbutanoate
CID 87340314
Propyl 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoate
CID 87340375
2-Methylpropyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate
CID 87340386

Frequently Asked Questions

What is the IUPAC name of (5,7-dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of (5,7-dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate (CID 58105767) is (5,7-dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for (5,7-dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for (5,7-dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1CSC(C)CC(C)S1)C(F)(F)F.
What is the InChIKey of (5,7-dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is CUAUERACQSZVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O2S2/c1-5-12(4,13(14,15)16)11(17)18-10-7-19-8(2)6-9(3)20-10/h8-10H,5-7H2,1-4H3.
What are the key properties of (5,7-dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate?
(5,7-dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 330.44 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58105767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).