[2-[imino(oxo)-λ6-sulfanylidene]-3-pyridinylidene]methanone

C6H4N2O2S — CID 140590053

IUPAC[2-[imino(oxo)-λ6-sulfanylidene]-3-pyridinylidene]methanone
SMILESN=S(=O)=C1N=CC=CC1=C=O
InChIInChI=1S/C6H4N2O2S/c7-11(10)6-5(4-9)2-1-3-8-6/h1-3,7H
InChIKeyHCAWBICEOKEJQD-UHFFFAOYSA-N
MW168.18 g/mol
LogP0.03
Rot. Bonds

About [2-[imino(oxo)-λ6-sulfanylidene]-3-pyridinylidene]methanone

[2-[imino(oxo)-λ6-sulfanylidene]-3-pyridinylidene]methanone (PubChem CID 140590053) has the molecular formula C6H4N2O2S and a molecular weight of 168.18 g/mol. Its IUPAC name is [2-[imino(oxo)-λ6-sulfanylidene]-3-pyridinylidene]methanone.

Molecular Properties

Compound Name[2-[imino(oxo)-λ6-sulfanylidene]-3-pyridinylidene]methanone
PubChem CID140590053
Molecular FormulaC6H4N2O2S
Molecular Weight168.18 g/mol
Exact Mass168.00
IUPAC Name[2-[imino(oxo)-λ6-sulfanylidene]-3-pyridinylidene]methanone
SMILESN=S(=O)=C1N=CC=CC1=C=O
InChIInChI=1S/C6H4N2O2S/c7-11(10)6-5(4-9)2-1-3-8-6/h1-3,7H
InChIKeyHCAWBICEOKEJQD-UHFFFAOYSA-N
XLogP0.03
TPSA70.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.18
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[imino(oxo)-λ6-sulfanylidene]-3-pyridinylidene]methanone?
The IUPAC name of [2-[imino(oxo)-λ6-sulfanylidene]-3-pyridinylidene]methanone (CID 140590053) is [2-[imino(oxo)-λ6-sulfanylidene]-3-pyridinylidene]methanone.
What is the SMILES notation for [2-[imino(oxo)-λ6-sulfanylidene]-3-pyridinylidene]methanone?
The canonical SMILES for [2-[imino(oxo)-λ6-sulfanylidene]-3-pyridinylidene]methanone is N=S(=O)=C1N=CC=CC1=C=O.
What is the InChIKey of [2-[imino(oxo)-λ6-sulfanylidene]-3-pyridinylidene]methanone?
The InChIKey is HCAWBICEOKEJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O2S/c7-11(10)6-5(4-9)2-1-3-8-6/h1-3,7H.
What are the key properties of [2-[imino(oxo)-λ6-sulfanylidene]-3-pyridinylidene]methanone?
[2-[imino(oxo)-λ6-sulfanylidene]-3-pyridinylidene]methanone has a molecular weight of 168.18 g/mol, XLogP of 0.03, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[imino(oxo)-λ6-sulfanylidene]-3-pyridinylidene]methanone is sourced from PubChem (CID 140590053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).