2-[4-(difluoromethoxy)-3-sulfanylphenyl]propanal

C10H10F2O2S — CID 134639709

IUPAC2-[4-(difluoromethoxy)-3-sulfanylphenyl]propanal
SMILESCC(C=O)c1ccc(OC(F)F)c(S)c1
InChIInChI=1S/C10H10F2O2S/c1-6(5-13)7-2-3-8(9(15)4-7)14-10(11)12/h2-6,10,15H,1H3
InChIKeyADKVWEXDJAULSW-UHFFFAOYSA-N
MW232.25 g/mol
LogP2.88
Rot. Bonds4

About 2-[4-(difluoromethoxy)-3-sulfanylphenyl]propanal

2-[4-(difluoromethoxy)-3-sulfanylphenyl]propanal (PubChem CID 134639709) has the molecular formula C10H10F2O2S and a molecular weight of 232.25 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)-3-sulfanylphenyl]propanal.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)-3-sulfanylphenyl]propanal
PubChem CID134639709
Molecular FormulaC10H10F2O2S
Molecular Weight232.25 g/mol
Exact Mass232.04
IUPAC Name2-[4-(difluoromethoxy)-3-sulfanylphenyl]propanal
SMILESCC(C=O)c1ccc(OC(F)F)c(S)c1
InChIInChI=1S/C10H10F2O2S/c1-6(5-13)7-2-3-8(9(15)4-7)14-10(11)12/h2-6,10,15H,1H3
InChIKeyADKVWEXDJAULSW-UHFFFAOYSA-N
XLogP2.88
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(difluoromethoxy)-5-sulfanylphenyl]propanal
CID 134639707
2-(3-fluoro-4-sulfanylphenyl)propanal
CID 134639403
5-chloro-2-(difluoromethoxy)benzenethiol
CID 130775302
2-(4-sulfanylphenyl)propanal
CID 134639265
2-[4-fluoro-3-(trifluoromethoxy)phenyl]propanal
CID 174601594
2-[5-(difluoromethyl)-2-ethoxyphenyl]propanal
CID 134639427
2-(4-ethoxy-3-methoxyphenyl)propanal
CID 134639564
2-[4-(chloromethyl)-3-fluorophenyl]propanal
CID 134639738
4-(difluoromethoxy)-3-propan-2-yloxybenzaldehyde
CID 21187955
2-[2-(difluoromethoxy)-6-ethoxyphenyl]propanal
CID 134639459
2-[4-(difluoromethoxy)-2-methylphenyl]propanal
CID 135743389
2-(3-fluorophenyl)propanal
CID 20610109

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)-3-sulfanylphenyl]propanal?
The IUPAC name of 2-[4-(difluoromethoxy)-3-sulfanylphenyl]propanal (CID 134639709) is 2-[4-(difluoromethoxy)-3-sulfanylphenyl]propanal.
What is the SMILES notation for 2-[4-(difluoromethoxy)-3-sulfanylphenyl]propanal?
The canonical SMILES for 2-[4-(difluoromethoxy)-3-sulfanylphenyl]propanal is CC(C=O)c1ccc(OC(F)F)c(S)c1.
What is the InChIKey of 2-[4-(difluoromethoxy)-3-sulfanylphenyl]propanal?
The InChIKey is ADKVWEXDJAULSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O2S/c1-6(5-13)7-2-3-8(9(15)4-7)14-10(11)12/h2-6,10,15H,1H3.
What are the key properties of 2-[4-(difluoromethoxy)-3-sulfanylphenyl]propanal?
2-[4-(difluoromethoxy)-3-sulfanylphenyl]propanal has a molecular weight of 232.25 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)-3-sulfanylphenyl]propanal is sourced from PubChem (CID 134639709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).