1-(5-chlorothiophen-2-yl)-3-(2,2-difluoroethoxy)propan-1-one

C9H9ClF2O2S — CID 103147100

IUPAC1-(5-chlorothiophen-2-yl)-3-(2,2-difluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)F)c1ccc(Cl)s1
InChIInChI=1S/C9H9ClF2O2S/c10-8-2-1-7(15-8)6(13)3-4-14-5-9(11)12/h1-2,9H,3-5H2
InChIKeySTICSLVIRXGLJZ-UHFFFAOYSA-N
MW254.68 g/mol
LogP3.26
Rot. Bonds6

About 1-(5-chlorothiophen-2-yl)-3-(2,2-difluoroethoxy)propan-1-one

1-(5-chlorothiophen-2-yl)-3-(2,2-difluoroethoxy)propan-1-one (PubChem CID 103147100) has the molecular formula C9H9ClF2O2S and a molecular weight of 254.68 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-3-(2,2-difluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-3-(2,2-difluoroethoxy)propan-1-one
PubChem CID103147100
Molecular FormulaC9H9ClF2O2S
Molecular Weight254.68 g/mol
Exact Mass254.00
IUPAC Name1-(5-chlorothiophen-2-yl)-3-(2,2-difluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)F)c1ccc(Cl)s1
InChIInChI=1S/C9H9ClF2O2S/c10-8-2-1-7(15-8)6(13)3-4-14-5-9(11)12/h1-2,9H,3-5H2
InChIKeySTICSLVIRXGLJZ-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.68
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-3-(2,2-difluoroethoxy)propan-1-one?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-3-(2,2-difluoroethoxy)propan-1-one (CID 103147100) is 1-(5-chlorothiophen-2-yl)-3-(2,2-difluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-3-(2,2-difluoroethoxy)propan-1-one?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-3-(2,2-difluoroethoxy)propan-1-one is O=C(CCOCC(F)F)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-3-(2,2-difluoroethoxy)propan-1-one?
The InChIKey is STICSLVIRXGLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF2O2S/c10-8-2-1-7(15-8)6(13)3-4-14-5-9(11)12/h1-2,9H,3-5H2.
What are the key properties of 1-(5-chlorothiophen-2-yl)-3-(2,2-difluoroethoxy)propan-1-one?
1-(5-chlorothiophen-2-yl)-3-(2,2-difluoroethoxy)propan-1-one has a molecular weight of 254.68 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-3-(2,2-difluoroethoxy)propan-1-one is sourced from PubChem (CID 103147100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).