1,1-difluoroethyl-[(2-ethyl-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]-dimethyl-λ4-sulfane

C14H26F2O4S — CID 142605043

IUPAC1,1-difluoroethyl-[(2-ethyl-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]-dimethyl-λ4-sulfane
SMILESCCC1(C)OC2CCOC(COS(C)(C)C(C)(F)F)C2O1
InChIInChI=1S/C14H26F2O4S/c1-6-13(2)19-10-7-8-17-11(12(10)20-13)9-18-21(4,5)14(3,15)16/h10-12H,6-9H2,1-5H3
InChIKeyQMNHFYUPWSEYKF-UHFFFAOYSA-N
MW328.42 g/mol
LogP3.29
Rot. Bonds5

About 1,1-difluoroethyl-[(2-ethyl-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]-dimethyl-λ4-sulfane

1,1-difluoroethyl-[(2-ethyl-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]-dimethyl-λ4-sulfane (PubChem CID 142605043) has the molecular formula C14H26F2O4S and a molecular weight of 328.42 g/mol. Its IUPAC name is 1,1-difluoroethyl-[(2-ethyl-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]-dimethyl-λ4-sulfane.

Molecular Properties

Compound Name1,1-difluoroethyl-[(2-ethyl-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]-dimethyl-λ4-sulfane
PubChem CID142605043
Molecular FormulaC14H26F2O4S
Molecular Weight328.42 g/mol
Exact Mass328.15
IUPAC Name1,1-difluoroethyl-[(2-ethyl-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]-dimethyl-λ4-sulfane
SMILESCCC1(C)OC2CCOC(COS(C)(C)C(C)(F)F)C2O1
InChIInChI=1S/C14H26F2O4S/c1-6-13(2)19-10-7-8-17-11(12(10)20-13)9-18-21(4,5)14(3,15)16/h10-12H,6-9H2,1-5H3
InChIKeyQMNHFYUPWSEYKF-UHFFFAOYSA-N
XLogP3.29
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,1-difluoroethyl-[(2-ethyl-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]-dimethyl-λ4-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoroethyl-[(2-ethyl-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]-dimethyl-λ4-sulfane?
The IUPAC name of 1,1-difluoroethyl-[(2-ethyl-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]-dimethyl-λ4-sulfane (CID 142605043) is 1,1-difluoroethyl-[(2-ethyl-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]-dimethyl-λ4-sulfane.
What is the SMILES notation for 1,1-difluoroethyl-[(2-ethyl-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]-dimethyl-λ4-sulfane?
The canonical SMILES for 1,1-difluoroethyl-[(2-ethyl-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]-dimethyl-λ4-sulfane is CCC1(C)OC2CCOC(COS(C)(C)C(C)(F)F)C2O1.
What is the InChIKey of 1,1-difluoroethyl-[(2-ethyl-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]-dimethyl-λ4-sulfane?
The InChIKey is QMNHFYUPWSEYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F2O4S/c1-6-13(2)19-10-7-8-17-11(12(10)20-13)9-18-21(4,5)14(3,15)16/h10-12H,6-9H2,1-5H3.
What are the key properties of 1,1-difluoroethyl-[(2-ethyl-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]-dimethyl-λ4-sulfane?
1,1-difluoroethyl-[(2-ethyl-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]-dimethyl-λ4-sulfane has a molecular weight of 328.42 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoroethyl-[(2-ethyl-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]-dimethyl-λ4-sulfane is sourced from PubChem (CID 142605043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).