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

C10H10F2O2S — CID 118818662

IUPAC3-[4-(difluoromethoxy)-2-sulfanylphenyl]propanal
SMILESO=CCCc1ccc(OC(F)F)cc1S
InChIInChI=1S/C10H10F2O2S/c11-10(12)14-8-4-3-7(2-1-5-13)9(15)6-8/h3-6,10,15H,1-2H2
InChIKeyGWDQLJCSJDHSDF-UHFFFAOYSA-N
MW232.25 g/mol
LogP2.71
Rot. Bonds5

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

3-[4-(difluoromethoxy)-2-sulfanylphenyl]propanal (PubChem CID 118818662) has the molecular formula C10H10F2O2S and a molecular weight of 232.25 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-2-sulfanylphenyl]propanal.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-2-sulfanylphenyl]propanal
PubChem CID118818662
Molecular FormulaC10H10F2O2S
Molecular Weight232.25 g/mol
Exact Mass232.04
IUPAC Name3-[4-(difluoromethoxy)-2-sulfanylphenyl]propanal
SMILESO=CCCc1ccc(OC(F)F)cc1S
InChIInChI=1S/C10H10F2O2S/c11-10(12)14-8-4-3-7(2-1-5-13)9(15)6-8/h3-6,10,15H,1-2H2
InChIKeyGWDQLJCSJDHSDF-UHFFFAOYSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 52.71
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

3-[4-(difluoromethoxy)-2-fluorophenyl]propanal
CID 134621994
3-[4-(difluoromethoxy)-2-ethoxyphenyl]propanal
CID 118834404
4-(difluoromethoxy)-2-(3-oxopropyl)benzoic acid
CID 118817498
3-[2-(difluoromethoxy)-4-hydroxyphenyl]propanal
CID 134621127
2-chloro-5-(difluoromethoxy)benzenethiol
CID 119002966
2-bromo-5-(difluoromethoxy)benzenethiol
CID 119002575
3-[4-(difluoromethoxy)-2-formylphenyl]propanoic acid
CID 118829937
3-[2-(difluoromethoxy)-5-methylphenyl]propanal
CID 118848434
2,4-bis(difluoromethoxy)benzaldehyde
CID 4218025
3-[2-(difluoromethoxy)-3-hydroxyphenyl]propanal
CID 134621112
4-(difluoromethoxy)-3-(3-oxopropyl)benzonitrile
CID 118823117
3-[2-bromo-4-(trifluoromethoxy)phenyl]propanal
CID 134621372

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-2-sulfanylphenyl]propanal?
The IUPAC name of 3-[4-(difluoromethoxy)-2-sulfanylphenyl]propanal (CID 118818662) is 3-[4-(difluoromethoxy)-2-sulfanylphenyl]propanal.
What is the SMILES notation for 3-[4-(difluoromethoxy)-2-sulfanylphenyl]propanal?
The canonical SMILES for 3-[4-(difluoromethoxy)-2-sulfanylphenyl]propanal is O=CCCc1ccc(OC(F)F)cc1S.
What is the InChIKey of 3-[4-(difluoromethoxy)-2-sulfanylphenyl]propanal?
The InChIKey is GWDQLJCSJDHSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O2S/c11-10(12)14-8-4-3-7(2-1-5-13)9(15)6-8/h3-6,10,15H,1-2H2.
What are the key properties of 3-[4-(difluoromethoxy)-2-sulfanylphenyl]propanal?
3-[4-(difluoromethoxy)-2-sulfanylphenyl]propanal has a molecular weight of 232.25 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-2-sulfanylphenyl]propanal is sourced from PubChem (CID 118818662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).