ethane;[methylidene-(2-methylphenyl)-oxo-λ6-sulfanyl] cyanate

C11H15NO2S — CID 145032687

IUPACethane;[methylidene-(2-methylphenyl)-oxo-λ6-sulfanyl] cyanate
SMILESC=S(=O)(OC#N)c1ccccc1C.CC
InChIInChI=1S/C9H9NO2S.C2H6/c1-8-5-3-4-6-9(8)13(2,11)12-7-10;1-2/h3-6H,2H2,1H3;1-2H3
InChIKeyLHOIKKBMDJKHRK-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.51
Rot. Bonds2

About ethane;[methylidene-(2-methylphenyl)-oxo-λ6-sulfanyl] cyanate

ethane;[methylidene-(2-methylphenyl)-oxo-λ6-sulfanyl] cyanate (PubChem CID 145032687) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is ethane;[methylidene-(2-methylphenyl)-oxo-λ6-sulfanyl] cyanate.

Molecular Properties

Compound Nameethane;[methylidene-(2-methylphenyl)-oxo-λ6-sulfanyl] cyanate
PubChem CID145032687
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Nameethane;[methylidene-(2-methylphenyl)-oxo-λ6-sulfanyl] cyanate
SMILESC=S(=O)(OC#N)c1ccccc1C.CC
InChIInChI=1S/C9H9NO2S.C2H6/c1-8-5-3-4-6-9(8)13(2,11)12-7-10;1-2/h3-6H,2H2,1H3;1-2H3
InChIKeyLHOIKKBMDJKHRK-UHFFFAOYSA-N
XLogP2.51
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;[methylidene-(2-methylphenyl)-oxo-λ6-sulfanyl] cyanate?
The IUPAC name of ethane;[methylidene-(2-methylphenyl)-oxo-λ6-sulfanyl] cyanate (CID 145032687) is ethane;[methylidene-(2-methylphenyl)-oxo-λ6-sulfanyl] cyanate.
What is the SMILES notation for ethane;[methylidene-(2-methylphenyl)-oxo-λ6-sulfanyl] cyanate?
The canonical SMILES for ethane;[methylidene-(2-methylphenyl)-oxo-λ6-sulfanyl] cyanate is C=S(=O)(OC#N)c1ccccc1C.CC.
What is the InChIKey of ethane;[methylidene-(2-methylphenyl)-oxo-λ6-sulfanyl] cyanate?
The InChIKey is LHOIKKBMDJKHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S.C2H6/c1-8-5-3-4-6-9(8)13(2,11)12-7-10;1-2/h3-6H,2H2,1H3;1-2H3.
What are the key properties of ethane;[methylidene-(2-methylphenyl)-oxo-λ6-sulfanyl] cyanate?
ethane;[methylidene-(2-methylphenyl)-oxo-λ6-sulfanyl] cyanate has a molecular weight of 225.31 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[methylidene-(2-methylphenyl)-oxo-λ6-sulfanyl] cyanate is sourced from PubChem (CID 145032687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).