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

C9H12O3S — CID 91116742

IUPAChydroxy-[(2-methoxyphenyl)methylidene]-methyl-oxo-λ6-sulfane
SMILESCOc1ccccc1C=S(C)(=O)O
InChIInChI=1S/C9H12O3S/c1-12-9-6-4-3-5-8(9)7-13(2,10)11/h3-7H,1-2H3,(H,10,11)
InChIKeyIXXNITKLDUVBHK-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.23
Rot. Bonds2

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

hydroxy-[(2-methoxyphenyl)methylidene]-methyl-oxo-λ6-sulfane (PubChem CID 91116742) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is hydroxy-[(2-methoxyphenyl)methylidene]-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Namehydroxy-[(2-methoxyphenyl)methylidene]-methyl-oxo-λ6-sulfane
PubChem CID91116742
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Namehydroxy-[(2-methoxyphenyl)methylidene]-methyl-oxo-λ6-sulfane
SMILESCOc1ccccc1C=S(C)(=O)O
InChIInChI=1S/C9H12O3S/c1-12-9-6-4-3-5-8(9)7-13(2,10)11/h3-7H,1-2H3,(H,10,11)
InChIKeyIXXNITKLDUVBHK-UHFFFAOYSA-N
XLogP1.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.23
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

[2-(difluoromethoxy)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane
CID 91805708
methanesulfonic acid;2-methoxyphenol
CID 71332079
1-methoxy-2-(2-methylsulfonylethenyl)benzene
CID 71427432
(2-fluorophenyl)methylidene-hydroxy-methyl-oxo-λ6-sulfane
CID 90940160
3-(2-methoxyphenyl)-2-methylsulfonylprop-2-enenitrile
CID 54000449
(2E,3E)-2,3-bis[(2-methoxyphenyl)methylidene]butanedial
CID 87977206
2-[1-[1-(2,6-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enyl]sulfonyl-3-(2-methoxyphenyl)prop-2-enyl]-1,3-dimethoxybenzene
CID 68534389
carbanide;ethane;2-methoxybenzaldehyde;yttrium
CID 160914428
4-(2-methoxyphenyl)but-3-en-2-ol
CID 72800651
1-methoxy-2-[(E)-2-[4-[4-[(E)-2-(2-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene;2-[(E)-2-[4-[4-[(E)-2-(2-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid
CID 165096069
(3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]oxan-4-one
CID 121461091
(1E,6E)-5-hydroxy-1,7-bis(2-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 153275178

Frequently Asked Questions

What is the IUPAC name of hydroxy-[(2-methoxyphenyl)methylidene]-methyl-oxo-λ6-sulfane?
The IUPAC name of hydroxy-[(2-methoxyphenyl)methylidene]-methyl-oxo-λ6-sulfane (CID 91116742) is hydroxy-[(2-methoxyphenyl)methylidene]-methyl-oxo-λ6-sulfane.
What is the SMILES notation for hydroxy-[(2-methoxyphenyl)methylidene]-methyl-oxo-λ6-sulfane?
The canonical SMILES for hydroxy-[(2-methoxyphenyl)methylidene]-methyl-oxo-λ6-sulfane is COc1ccccc1C=S(C)(=O)O.
What is the InChIKey of hydroxy-[(2-methoxyphenyl)methylidene]-methyl-oxo-λ6-sulfane?
The InChIKey is IXXNITKLDUVBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-12-9-6-4-3-5-8(9)7-13(2,10)11/h3-7H,1-2H3,(H,10,11).
What are the key properties of hydroxy-[(2-methoxyphenyl)methylidene]-methyl-oxo-λ6-sulfane?
hydroxy-[(2-methoxyphenyl)methylidene]-methyl-oxo-λ6-sulfane has a molecular weight of 200.26 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[(2-methoxyphenyl)methylidene]-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 91116742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).