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

C11H17F3O2S2 — CID 58105832

IUPAC1,4-dithiepan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1CSCCCS1)C(F)(F)F
InChIInChI=1S/C11H17F3O2S2/c1-3-10(2,11(12,13)14)9(15)16-8-7-17-5-4-6-18-8/h8H,3-7H2,1-2H3
InChIKeyRAIFZFALMNWKOE-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.70
Rot. Bonds3

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

1,4-dithiepan-2-yl 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 58105832) has the molecular formula C11H17F3O2S2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 1,4-dithiepan-2-yl 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name1,4-dithiepan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID58105832
Molecular FormulaC11H17F3O2S2
Molecular Weight302.38 g/mol
Exact Mass302.06
IUPAC Name1,4-dithiepan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1CSCCCS1)C(F)(F)F
InChIInChI=1S/C11H17F3O2S2/c1-3-10(2,11(12,13)14)9(15)16-8-7-17-5-4-6-18-8/h8H,3-7H2,1-2H3
InChIKeyRAIFZFALMNWKOE-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-dithiepan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of 1,4-dithiepan-2-yl 2-methyl-2-(trifluoromethyl)butanoate (CID 58105832) is 1,4-dithiepan-2-yl 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for 1,4-dithiepan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for 1,4-dithiepan-2-yl 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1CSCCCS1)C(F)(F)F.
What is the InChIKey of 1,4-dithiepan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is RAIFZFALMNWKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O2S2/c1-3-10(2,11(12,13)14)9(15)16-8-7-17-5-4-6-18-8/h8H,3-7H2,1-2H3.
What are the key properties of 1,4-dithiepan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?
1,4-dithiepan-2-yl 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 302.38 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithiepan-2-yl 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58105832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).