[2-(difluoromethoxy)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane

C9H10F2O3S — CID 91805708

IUPAC[2-(difluoromethoxy)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane
SMILESCS(=O)(O)=Cc1ccccc1OC(F)F
InChIInChI=1S/C9H10F2O3S/c1-15(12,13)6-7-4-2-3-5-8(7)14-9(10)11/h2-6,9H,1H3,(H,12,13)
InChIKeyZMPDKDDKGQIIOW-UHFFFAOYSA-N
MW236.24 g/mol
LogP1.83
Rot. Bonds3

About [2-(difluoromethoxy)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane

[2-(difluoromethoxy)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane (PubChem CID 91805708) has the molecular formula C9H10F2O3S and a molecular weight of 236.24 g/mol. Its IUPAC name is [2-(difluoromethoxy)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[2-(difluoromethoxy)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane
PubChem CID91805708
Molecular FormulaC9H10F2O3S
Molecular Weight236.24 g/mol
Exact Mass236.03
IUPAC Name[2-(difluoromethoxy)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane
SMILESCS(=O)(O)=Cc1ccccc1OC(F)F
InChIInChI=1S/C9H10F2O3S/c1-15(12,13)6-7-4-2-3-5-8(7)14-9(10)11/h2-6,9H,1H3,(H,12,13)
InChIKeyZMPDKDDKGQIIOW-UHFFFAOYSA-N
XLogP1.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

hydroxy-[(2-methoxyphenyl)methylidene]-methyl-oxo-λ6-sulfane
CID 91116742
(2-fluorophenyl)methylidene-hydroxy-methyl-oxo-λ6-sulfane
CID 90940160
3-[2-(difluoromethoxy)phenyl]-2-methylprop-2-enal
CID 79330784
(E)-4-[2-(difluoromethoxy)phenyl]but-3-en-2-amine
CID 103091591
3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 169482051
1-[2-(difluoromethoxy)phenyl]-N-[[2-(difluoromethoxy)phenyl]methylideneamino]methanimine
CID 2341684
1-[2-(chloromethyl)but-1-enyl]-2-(difluoromethoxy)benzene
CID 79334225
1-(difluoromethoxy)-2-(2-nitro-2-phenylethenyl)benzene
CID 76948376
(E)-4-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-2-amine
CID 103091905
(E)-N-tert-butyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 47137697
2-(difluoromethoxy)-N-methylbenzamide;ethane
CID 155585824
2,6-dibromo-4-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]phenol
CID 45258033

Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethoxy)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane?
The IUPAC name of [2-(difluoromethoxy)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane (CID 91805708) is [2-(difluoromethoxy)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [2-(difluoromethoxy)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane?
The canonical SMILES for [2-(difluoromethoxy)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane is CS(=O)(O)=Cc1ccccc1OC(F)F.
What is the InChIKey of [2-(difluoromethoxy)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane?
The InChIKey is ZMPDKDDKGQIIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2O3S/c1-15(12,13)6-7-4-2-3-5-8(7)14-9(10)11/h2-6,9H,1H3,(H,12,13).
What are the key properties of [2-(difluoromethoxy)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane?
[2-(difluoromethoxy)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane has a molecular weight of 236.24 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethoxy)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 91805708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).