2-chloro-1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,2-difluoroethanone

C8H5ClF2O3S — CID 170999784

IUPAC2-chloro-1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,2-difluoroethanone
SMILESO=C(c1scc2c1OCCO2)C(F)(F)Cl
InChIInChI=1S/C8H5ClF2O3S/c9-8(10,11)7(12)6-5-4(3-15-6)13-1-2-14-5/h3H,1-2H2
InChIKeyPORZDSKQJXKESM-UHFFFAOYSA-N
MW254.64 g/mol
LogP2.53
Rot. Bonds2

About 2-chloro-1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,2-difluoroethanone

2-chloro-1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,2-difluoroethanone (PubChem CID 170999784) has the molecular formula C8H5ClF2O3S and a molecular weight of 254.64 g/mol. Its IUPAC name is 2-chloro-1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,2-difluoroethanone.

Molecular Properties

Compound Name2-chloro-1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,2-difluoroethanone
PubChem CID170999784
Molecular FormulaC8H5ClF2O3S
Molecular Weight254.64 g/mol
Exact Mass253.96
IUPAC Name2-chloro-1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,2-difluoroethanone
SMILESO=C(c1scc2c1OCCO2)C(F)(F)Cl
InChIInChI=1S/C8H5ClF2O3S/c9-8(10,11)7(12)6-5-4(3-15-6)13-1-2-14-5/h3H,1-2H2
InChIKeyPORZDSKQJXKESM-UHFFFAOYSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.64
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,2-difluoroethanone?
The IUPAC name of 2-chloro-1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,2-difluoroethanone (CID 170999784) is 2-chloro-1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,2-difluoroethanone.
What is the SMILES notation for 2-chloro-1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,2-difluoroethanone?
The canonical SMILES for 2-chloro-1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,2-difluoroethanone is O=C(c1scc2c1OCCO2)C(F)(F)Cl.
What is the InChIKey of 2-chloro-1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,2-difluoroethanone?
The InChIKey is PORZDSKQJXKESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF2O3S/c9-8(10,11)7(12)6-5-4(3-15-6)13-1-2-14-5/h3H,1-2H2.
What are the key properties of 2-chloro-1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,2-difluoroethanone?
2-chloro-1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,2-difluoroethanone has a molecular weight of 254.64 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,2-difluoroethanone is sourced from PubChem (CID 170999784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).