3-methoxybenzonitrile;thiadiaziridine 1,1-dioxide

C8H9N3O3S — CID 174965315

IUPAC3-methoxybenzonitrile;thiadiaziridine 1,1-dioxide
SMILESCOc1cccc(C#N)c1.O=S1(=O)NN1
InChIInChI=1S/C8H7NO.H2N2O2S/c1-10-8-4-2-3-7(5-8)6-9;3-5(4)1-2-5/h2-5H,1H3;1-2H
InChIKeyLHTHOKDECDMSNM-UHFFFAOYSA-N
MW227.25 g/mol
LogP-0.09
Rot. Bonds1

About 3-methoxybenzonitrile;thiadiaziridine 1,1-dioxide

3-methoxybenzonitrile;thiadiaziridine 1,1-dioxide (PubChem CID 174965315) has the molecular formula C8H9N3O3S and a molecular weight of 227.25 g/mol. Its IUPAC name is 3-methoxybenzonitrile;thiadiaziridine 1,1-dioxide.

Molecular Properties

Compound Name3-methoxybenzonitrile;thiadiaziridine 1,1-dioxide
PubChem CID174965315
Molecular FormulaC8H9N3O3S
Molecular Weight227.25 g/mol
Exact Mass227.04
IUPAC Name3-methoxybenzonitrile;thiadiaziridine 1,1-dioxide
SMILESCOc1cccc(C#N)c1.O=S1(=O)NN1
InChIInChI=1S/C8H7NO.H2N2O2S/c1-10-8-4-2-3-7(5-8)6-9;3-5(4)1-2-5/h2-5H,1H3;1-2H
InChIKeyLHTHOKDECDMSNM-UHFFFAOYSA-N
XLogP-0.09
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-(3-methoxyphenyl)benzonitrile
CID 4189594
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
methyl 3-(3-cyanophenoxy)benzoate
CID 139818102
N-(3-cyanophenyl)-3-methoxybenzamide
CID 2707607
4-(3-methoxyphenoxy)benzonitrile
CID 15643687
(4-cyanophenyl) 3-methoxybenzoate
CID 532539
3-(3-methoxybenzenecarboximidoyl)benzonitrile
CID 175142380
(3-cyanophenyl) cyanate
CID 134259418
1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 25117715
(2R)-2-(3-cyanophenoxy)-N-(3-methoxyphenyl)propanamide
CID 7964267
3-cyano-N-(3-methoxyphenyl)benzamide
CID 2709744
(3-methoxyphenyl)methyl 2-(3-cyanophenoxy)propanoate
CID 47718097

Frequently Asked Questions

What is the IUPAC name of 3-methoxybenzonitrile;thiadiaziridine 1,1-dioxide?
The IUPAC name of 3-methoxybenzonitrile;thiadiaziridine 1,1-dioxide (CID 174965315) is 3-methoxybenzonitrile;thiadiaziridine 1,1-dioxide.
What is the SMILES notation for 3-methoxybenzonitrile;thiadiaziridine 1,1-dioxide?
The canonical SMILES for 3-methoxybenzonitrile;thiadiaziridine 1,1-dioxide is COc1cccc(C#N)c1.O=S1(=O)NN1.
What is the InChIKey of 3-methoxybenzonitrile;thiadiaziridine 1,1-dioxide?
The InChIKey is LHTHOKDECDMSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO.H2N2O2S/c1-10-8-4-2-3-7(5-8)6-9;3-5(4)1-2-5/h2-5H,1H3;1-2H.
What are the key properties of 3-methoxybenzonitrile;thiadiaziridine 1,1-dioxide?
3-methoxybenzonitrile;thiadiaziridine 1,1-dioxide has a molecular weight of 227.25 g/mol, XLogP of -0.09, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxybenzonitrile;thiadiaziridine 1,1-dioxide is sourced from PubChem (CID 174965315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).