[1,1-dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2-methylbutanoate

C12H19F3O4S — CID 166570829

IUPAC[1,1-dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCC1(C(F)(F)F)CCS(=O)(=O)CC1
InChIInChI=1S/C12H19F3O4S/c1-3-9(2)10(16)19-8-11(12(13,14)15)4-6-20(17,18)7-5-11/h9H,3-8H2,1-2H3
InChIKeyLSMVRVIEKKQPHR-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.33
Rot. Bonds4

About [1,1-dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2-methylbutanoate

[1,1-dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2-methylbutanoate (PubChem CID 166570829) has the molecular formula C12H19F3O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is [1,1-dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2-methylbutanoate.

Molecular Properties

Compound Name[1,1-dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2-methylbutanoate
PubChem CID166570829
Molecular FormulaC12H19F3O4S
Molecular Weight316.34 g/mol
Exact Mass316.10
IUPAC Name[1,1-dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCC1(C(F)(F)F)CCS(=O)(=O)CC1
InChIInChI=1S/C12H19F3O4S/c1-3-9(2)10(16)19-8-11(12(13,14)15)4-6-20(17,18)7-5-11/h9H,3-8H2,1-2H3
InChIKeyLSMVRVIEKKQPHR-UHFFFAOYSA-N
XLogP2.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1,1-dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2-methylbutanoate?
The IUPAC name of [1,1-dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2-methylbutanoate (CID 166570829) is [1,1-dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2-methylbutanoate.
What is the SMILES notation for [1,1-dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2-methylbutanoate?
The canonical SMILES for [1,1-dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2-methylbutanoate is CCC(C)C(=O)OCC1(C(F)(F)F)CCS(=O)(=O)CC1.
What is the InChIKey of [1,1-dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2-methylbutanoate?
The InChIKey is LSMVRVIEKKQPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O4S/c1-3-9(2)10(16)19-8-11(12(13,14)15)4-6-20(17,18)7-5-11/h9H,3-8H2,1-2H3.
What are the key properties of [1,1-dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2-methylbutanoate?
[1,1-dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2-methylbutanoate has a molecular weight of 316.34 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2-methylbutanoate is sourced from PubChem (CID 166570829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).