1-azido-2-[methoxy(methylsulfanyl)methyl]benzene

C9H11N3OS — CID 71530957

IUPAC1-azido-2-[methoxy(methylsulfanyl)methyl]benzene
SMILESCOC(SC)c1ccccc1N=[N+]=[N-]
InChIInChI=1S/C9H11N3OS/c1-13-9(14-2)7-5-3-4-6-8(7)11-12-10/h3-6,9H,1-2H3
InChIKeyLDHRYOILOUAPHR-UHFFFAOYSA-N
MW209.27 g/mol
LogP3.64
Rot. Bonds4

About 1-azido-2-[methoxy(methylsulfanyl)methyl]benzene

1-azido-2-[methoxy(methylsulfanyl)methyl]benzene (PubChem CID 71530957) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is 1-azido-2-[methoxy(methylsulfanyl)methyl]benzene.

Molecular Properties

Compound Name1-azido-2-[methoxy(methylsulfanyl)methyl]benzene
PubChem CID71530957
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Name1-azido-2-[methoxy(methylsulfanyl)methyl]benzene
SMILESCOC(SC)c1ccccc1N=[N+]=[N-]
InChIInChI=1S/C9H11N3OS/c1-13-9(14-2)7-5-3-4-6-8(7)11-12-10/h3-6,9H,1-2H3
InChIKeyLDHRYOILOUAPHR-UHFFFAOYSA-N
XLogP3.64
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-azido-2-[methoxy(methylsulfanyl)methyl]benzene?
The IUPAC name of 1-azido-2-[methoxy(methylsulfanyl)methyl]benzene (CID 71530957) is 1-azido-2-[methoxy(methylsulfanyl)methyl]benzene.
What is the SMILES notation for 1-azido-2-[methoxy(methylsulfanyl)methyl]benzene?
The canonical SMILES for 1-azido-2-[methoxy(methylsulfanyl)methyl]benzene is COC(SC)c1ccccc1N=[N+]=[N-].
What is the InChIKey of 1-azido-2-[methoxy(methylsulfanyl)methyl]benzene?
The InChIKey is LDHRYOILOUAPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS/c1-13-9(14-2)7-5-3-4-6-8(7)11-12-10/h3-6,9H,1-2H3.
What are the key properties of 1-azido-2-[methoxy(methylsulfanyl)methyl]benzene?
1-azido-2-[methoxy(methylsulfanyl)methyl]benzene has a molecular weight of 209.27 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-2-[methoxy(methylsulfanyl)methyl]benzene is sourced from PubChem (CID 71530957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).