chloro-isocyanato-methylidene-oxo-λ6-sulfane

C2H2ClNO2S — CID 155771839

IUPACchloro-isocyanato-methylidene-oxo-λ6-sulfane
SMILESC=S(=O)(Cl)N=C=O
InChIInChI=1S/C2H2ClNO2S/c1-7(3,6)4-2-5/h1H2
InChIKeyCVQMMQOOXYEAFI-UHFFFAOYSA-N
MW139.56 g/mol
LogP0.11
Rot. Bonds1

About chloro-isocyanato-methylidene-oxo-λ6-sulfane

chloro-isocyanato-methylidene-oxo-λ6-sulfane (PubChem CID 155771839) has the molecular formula C2H2ClNO2S and a molecular weight of 139.56 g/mol. Its IUPAC name is chloro-isocyanato-methylidene-oxo-λ6-sulfane.

Molecular Properties

Compound Namechloro-isocyanato-methylidene-oxo-λ6-sulfane
PubChem CID155771839
Molecular FormulaC2H2ClNO2S
Molecular Weight139.56 g/mol
Exact Mass138.95
IUPAC Namechloro-isocyanato-methylidene-oxo-λ6-sulfane
SMILESC=S(=O)(Cl)N=C=O
InChIInChI=1S/C2H2ClNO2S/c1-7(3,6)4-2-5/h1H2
InChIKeyCVQMMQOOXYEAFI-UHFFFAOYSA-N
XLogP0.11
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.56
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

diethyl(diisocyanato)-λ4-sulfane
CID 87239482
(Z)-2-chloro-N-(oxomethylidene)ethenesulfonamide
CID 134871632
1-isocyanato-N-(oxomethylidene)methanesulfonamide
CID 88706700
sulfuryl dichloride isocyanate
CID 20568192
N-methylidenesulfamoyl chloride
CID 58939083
N-oxosulfamoyl chloride
CID 20702495
1,1-diisocyanatoethene;1,2,3,4,5,6-hexachlorocyclohexane
CID 87877113
4-amino-N-(oxomethylidene)benzenesulfonamide
CID 154122066
2-chloro-1-(2-chlorophenyl)-4-isocyanatobenzene;sulfuryl diisocyanate
CID 21242597
2,4-dichloro-3-fluoro-N-(oxomethylidene)benzenesulfonamide
CID 103089955
N-(oxomethylidene)-1-phenylmethanesulfonamide
CID 14850654
2,4,6-trifluoro-N-(oxomethylidene)benzenesulfonamide
CID 114770559

Frequently Asked Questions

What is the IUPAC name of chloro-isocyanato-methylidene-oxo-λ6-sulfane?
The IUPAC name of chloro-isocyanato-methylidene-oxo-λ6-sulfane (CID 155771839) is chloro-isocyanato-methylidene-oxo-λ6-sulfane.
What is the SMILES notation for chloro-isocyanato-methylidene-oxo-λ6-sulfane?
The canonical SMILES for chloro-isocyanato-methylidene-oxo-λ6-sulfane is C=S(=O)(Cl)N=C=O.
What is the InChIKey of chloro-isocyanato-methylidene-oxo-λ6-sulfane?
The InChIKey is CVQMMQOOXYEAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2ClNO2S/c1-7(3,6)4-2-5/h1H2.
What are the key properties of chloro-isocyanato-methylidene-oxo-λ6-sulfane?
chloro-isocyanato-methylidene-oxo-λ6-sulfane has a molecular weight of 139.56 g/mol, XLogP of 0.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-isocyanato-methylidene-oxo-λ6-sulfane is sourced from PubChem (CID 155771839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).