1-azido-4-methylsulfinylbutane

C5H11N3OS — CID 71313591

IUPAC1-azido-4-methylsulfinylbutane
SMILESCS(=O)CCCCN=[N+]=[N-]
InChIInChI=1S/C5H11N3OS/c1-10(9)5-3-2-4-7-8-6/h2-5H2,1H3
InChIKeySCBWZMZIFFMINE-UHFFFAOYSA-N
MW161.23 g/mol
LogP1.46
Rot. Bonds5

About 1-azido-4-methylsulfinylbutane

1-azido-4-methylsulfinylbutane (PubChem CID 71313591) has the molecular formula C5H11N3OS and a molecular weight of 161.23 g/mol. Its IUPAC name is 1-azido-4-methylsulfinylbutane.

Molecular Properties

Compound Name1-azido-4-methylsulfinylbutane
PubChem CID71313591
Molecular FormulaC5H11N3OS
Molecular Weight161.23 g/mol
Exact Mass161.06
IUPAC Name1-azido-4-methylsulfinylbutane
SMILESCS(=O)CCCCN=[N+]=[N-]
InChIInChI=1S/C5H11N3OS/c1-10(9)5-3-2-4-7-8-6/h2-5H2,1H3
InChIKeySCBWZMZIFFMINE-UHFFFAOYSA-N
XLogP1.46
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1,14-diazidotetradecane
CID 146463967
3-azidopropane-1-sulfinate
CID 152765724
1-azido-3-propylsulfinylpropane
CID 61396915
16-azidohexadecan-2-one
CID 56624829
14-azidotetradecane-2,5-dione
CID 135040428
1-azidotriacontane
CID 71752669
1-azidohexadecane
CID 11230945
1-azidobutane
CID 4563922
1-azidooctane;hydrochloride
CID 175871639
(7-azido-1-methylsulfinylheptan-2-yl) carbonochloridate
CID 89428663
5-azidopentyl acetate
CID 11159583
1-methylsulfinylicosane
CID 53482744

Frequently Asked Questions

What is the IUPAC name of 1-azido-4-methylsulfinylbutane?
The IUPAC name of 1-azido-4-methylsulfinylbutane (CID 71313591) is 1-azido-4-methylsulfinylbutane.
What is the SMILES notation for 1-azido-4-methylsulfinylbutane?
The canonical SMILES for 1-azido-4-methylsulfinylbutane is CS(=O)CCCCN=[N+]=[N-].
What is the InChIKey of 1-azido-4-methylsulfinylbutane?
The InChIKey is SCBWZMZIFFMINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3OS/c1-10(9)5-3-2-4-7-8-6/h2-5H2,1H3.
What are the key properties of 1-azido-4-methylsulfinylbutane?
1-azido-4-methylsulfinylbutane has a molecular weight of 161.23 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-4-methylsulfinylbutane is sourced from PubChem (CID 71313591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).