methyl 3,3-difluoro-1,1-dioxo-4-propylthiane-4-carboxylate

C10H16F2O4S — CID 84809116

IUPACmethyl 3,3-difluoro-1,1-dioxo-4-propylthiane-4-carboxylate
SMILESCCCC1(C(=O)OC)CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C10H16F2O4S/c1-3-4-9(8(13)16-2)5-6-17(14,15)7-10(9,11)12/h3-7H2,1-2H3
InChIKeyHLMWLFACKQUYIO-UHFFFAOYSA-N
MW270.30 g/mol
LogP1.40
Rot. Bonds3

About methyl 3,3-difluoro-1,1-dioxo-4-propylthiane-4-carboxylate

methyl 3,3-difluoro-1,1-dioxo-4-propylthiane-4-carboxylate (PubChem CID 84809116) has the molecular formula C10H16F2O4S and a molecular weight of 270.30 g/mol. Its IUPAC name is methyl 3,3-difluoro-1,1-dioxo-4-propylthiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-difluoro-1,1-dioxo-4-propylthiane-4-carboxylate
PubChem CID84809116
Molecular FormulaC10H16F2O4S
Molecular Weight270.30 g/mol
Exact Mass270.07
IUPAC Namemethyl 3,3-difluoro-1,1-dioxo-4-propylthiane-4-carboxylate
SMILESCCCC1(C(=O)OC)CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C10H16F2O4S/c1-3-4-9(8(13)16-2)5-6-17(14,15)7-10(9,11)12/h3-7H2,1-2H3
InChIKeyHLMWLFACKQUYIO-UHFFFAOYSA-N
XLogP1.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3-difluoro-1,1-dioxo-4-propylthiane-4-carboxylate?
The IUPAC name of methyl 3,3-difluoro-1,1-dioxo-4-propylthiane-4-carboxylate (CID 84809116) is methyl 3,3-difluoro-1,1-dioxo-4-propylthiane-4-carboxylate.
What is the SMILES notation for methyl 3,3-difluoro-1,1-dioxo-4-propylthiane-4-carboxylate?
The canonical SMILES for methyl 3,3-difluoro-1,1-dioxo-4-propylthiane-4-carboxylate is CCCC1(C(=O)OC)CCS(=O)(=O)CC1(F)F.
What is the InChIKey of methyl 3,3-difluoro-1,1-dioxo-4-propylthiane-4-carboxylate?
The InChIKey is HLMWLFACKQUYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O4S/c1-3-4-9(8(13)16-2)5-6-17(14,15)7-10(9,11)12/h3-7H2,1-2H3.
What are the key properties of methyl 3,3-difluoro-1,1-dioxo-4-propylthiane-4-carboxylate?
methyl 3,3-difluoro-1,1-dioxo-4-propylthiane-4-carboxylate has a molecular weight of 270.30 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-difluoro-1,1-dioxo-4-propylthiane-4-carboxylate is sourced from PubChem (CID 84809116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).