1-(2,6-difluorophenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone

C13H14F2O2S — CID 107752436

IUPAC1-(2,6-difluorophenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone
SMILESCC1OCCC1SCC(=O)c1c(F)cccc1F
InChIInChI=1S/C13H14F2O2S/c1-8-12(5-6-17-8)18-7-11(16)13-9(14)3-2-4-10(13)15/h2-4,8,12H,5-7H2,1H3
InChIKeyCDACYHPOQIYQRK-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.06
Rot. Bonds4

About 1-(2,6-difluorophenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone

1-(2,6-difluorophenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone (PubChem CID 107752436) has the molecular formula C13H14F2O2S and a molecular weight of 272.32 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone
PubChem CID107752436
Molecular FormulaC13H14F2O2S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name1-(2,6-difluorophenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone
SMILESCC1OCCC1SCC(=O)c1c(F)cccc1F
InChIInChI=1S/C13H14F2O2S/c1-8-12(5-6-17-8)18-7-11(16)13-9(14)3-2-4-10(13)15/h2-4,8,12H,5-7H2,1H3
InChIKeyCDACYHPOQIYQRK-UHFFFAOYSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone?
The IUPAC name of 1-(2,6-difluorophenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone (CID 107752436) is 1-(2,6-difluorophenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone.
What is the SMILES notation for 1-(2,6-difluorophenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone?
The canonical SMILES for 1-(2,6-difluorophenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone is CC1OCCC1SCC(=O)c1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone?
The InChIKey is CDACYHPOQIYQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O2S/c1-8-12(5-6-17-8)18-7-11(16)13-9(14)3-2-4-10(13)15/h2-4,8,12H,5-7H2,1H3.
What are the key properties of 1-(2,6-difluorophenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone?
1-(2,6-difluorophenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone has a molecular weight of 272.32 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone is sourced from PubChem (CID 107752436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).