2-(3,5-difluorophenyl)sulfanylacetaldehyde

C8H6F2OS — CID 91325383

IUPAC2-(3,5-difluorophenyl)sulfanylacetaldehyde
SMILESO=CCSc1cc(F)cc(F)c1
InChIInChI=1S/C8H6F2OS/c9-6-3-7(10)5-8(4-6)12-2-1-11/h1,3-5H,2H2
InChIKeyKTQKKZZMQVINRX-UHFFFAOYSA-N
MW188.20 g/mol
LogP2.26
Rot. Bonds3

About 2-(3,5-difluorophenyl)sulfanylacetaldehyde

2-(3,5-difluorophenyl)sulfanylacetaldehyde (PubChem CID 91325383) has the molecular formula C8H6F2OS and a molecular weight of 188.20 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)sulfanylacetaldehyde.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)sulfanylacetaldehyde
PubChem CID91325383
Molecular FormulaC8H6F2OS
Molecular Weight188.20 g/mol
Exact Mass188.01
IUPAC Name2-(3,5-difluorophenyl)sulfanylacetaldehyde
SMILESO=CCSc1cc(F)cc(F)c1
InChIInChI=1S/C8H6F2OS/c9-6-3-7(10)5-8(4-6)12-2-1-11/h1,3-5H,2H2
InChIKeyKTQKKZZMQVINRX-UHFFFAOYSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)sulfanylacetaldehyde?
The IUPAC name of 2-(3,5-difluorophenyl)sulfanylacetaldehyde (CID 91325383) is 2-(3,5-difluorophenyl)sulfanylacetaldehyde.
What is the SMILES notation for 2-(3,5-difluorophenyl)sulfanylacetaldehyde?
The canonical SMILES for 2-(3,5-difluorophenyl)sulfanylacetaldehyde is O=CCSc1cc(F)cc(F)c1.
What is the InChIKey of 2-(3,5-difluorophenyl)sulfanylacetaldehyde?
The InChIKey is KTQKKZZMQVINRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2OS/c9-6-3-7(10)5-8(4-6)12-2-1-11/h1,3-5H,2H2.
What are the key properties of 2-(3,5-difluorophenyl)sulfanylacetaldehyde?
2-(3,5-difluorophenyl)sulfanylacetaldehyde has a molecular weight of 188.20 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)sulfanylacetaldehyde is sourced from PubChem (CID 91325383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).