chloro-ethylidene-oxo-phenoxy-λ6-sulfane

C8H9ClO2S — CID 87536357

IUPACchloro-ethylidene-oxo-phenoxy-λ6-sulfane
SMILESCC=S(=O)(Cl)Oc1ccccc1
InChIInChI=1S/C8H9ClO2S/c1-2-12(9,10)11-8-6-4-3-5-7-8/h2-7H,1H3
InChIKeyVTKCZMIRLQCXOP-UHFFFAOYSA-N
MW204.68 g/mol
LogP2.24
Rot. Bonds2

About chloro-ethylidene-oxo-phenoxy-λ6-sulfane

chloro-ethylidene-oxo-phenoxy-λ6-sulfane (PubChem CID 87536357) has the molecular formula C8H9ClO2S and a molecular weight of 204.68 g/mol. Its IUPAC name is chloro-ethylidene-oxo-phenoxy-λ6-sulfane.

Molecular Properties

Compound Namechloro-ethylidene-oxo-phenoxy-λ6-sulfane
PubChem CID87536357
Molecular FormulaC8H9ClO2S
Molecular Weight204.68 g/mol
Exact Mass204.00
IUPAC Namechloro-ethylidene-oxo-phenoxy-λ6-sulfane
SMILESCC=S(=O)(Cl)Oc1ccccc1
InChIInChI=1S/C8H9ClO2S/c1-2-12(9,10)11-8-6-4-3-5-7-8/h2-7H,1H3
InChIKeyVTKCZMIRLQCXOP-UHFFFAOYSA-N
XLogP2.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.68
LogP ≤ 52.24
H-Bond Donors ≤ 50
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

sodium;chlorosulfonyloxybenzene;hydride
CID 174571400
anisole;methanesulfonyl chloride
CID 162217178
1-phenoxyethanesulfonyl chloride
CID 18351740
diphenyl ethane-1,2-disulfonate
CID 4219954
sodium phenyl sulfate
CID 23678346
phenyl 1-oxoethanesulfonate
CID 18999205
ethyl-oxo-phenoxy-sulfanylidene-λ6-sulfane
CID 139915928
sodium;hydride;phenyl ethenesulfonate
CID 174175165
tert-butyl phenyl sulfate
CID 87155545
oxo-phenoxy-selanylidene-(trifluoromethyl)-λ6-sulfane
CID 172859449
phenyl 2-deuterioethanesulfonate
CID 174539680
cesium;hydride;phosphanylsulfonyloxybenzene
CID 174330108

Frequently Asked Questions

What is the IUPAC name of chloro-ethylidene-oxo-phenoxy-λ6-sulfane?
The IUPAC name of chloro-ethylidene-oxo-phenoxy-λ6-sulfane (CID 87536357) is chloro-ethylidene-oxo-phenoxy-λ6-sulfane.
What is the SMILES notation for chloro-ethylidene-oxo-phenoxy-λ6-sulfane?
The canonical SMILES for chloro-ethylidene-oxo-phenoxy-λ6-sulfane is CC=S(=O)(Cl)Oc1ccccc1.
What is the InChIKey of chloro-ethylidene-oxo-phenoxy-λ6-sulfane?
The InChIKey is VTKCZMIRLQCXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2S/c1-2-12(9,10)11-8-6-4-3-5-7-8/h2-7H,1H3.
What are the key properties of chloro-ethylidene-oxo-phenoxy-λ6-sulfane?
chloro-ethylidene-oxo-phenoxy-λ6-sulfane has a molecular weight of 204.68 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-ethylidene-oxo-phenoxy-λ6-sulfane is sourced from PubChem (CID 87536357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).