2-azido-4-methylsulfanylbutan-1-ol

C5H11N3OS — CID 130004794

IUPAC2-azido-4-methylsulfanylbutan-1-ol
SMILESCSCCC(CO)N=[N+]=[N-]
InChIInChI=1S/C5H11N3OS/c1-10-3-2-5(4-9)7-8-6/h5,9H,2-4H2,1H3
InChIKeyLIXFZIHZDICQEH-UHFFFAOYSA-N
MW161.23 g/mol
LogP1.41
Rot. Bonds5

About 2-azido-4-methylsulfanylbutan-1-ol

2-azido-4-methylsulfanylbutan-1-ol (PubChem CID 130004794) has the molecular formula C5H11N3OS and a molecular weight of 161.23 g/mol. Its IUPAC name is 2-azido-4-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name2-azido-4-methylsulfanylbutan-1-ol
PubChem CID130004794
Molecular FormulaC5H11N3OS
Molecular Weight161.23 g/mol
Exact Mass161.06
IUPAC Name2-azido-4-methylsulfanylbutan-1-ol
SMILESCSCCC(CO)N=[N+]=[N-]
InChIInChI=1S/C5H11N3OS/c1-10-3-2-5(4-9)7-8-6/h5,9H,2-4H2,1H3
InChIKeyLIXFZIHZDICQEH-UHFFFAOYSA-N
XLogP1.41
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 51.41
H-Bond Donors ≤ 51
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-azido-4-methylsulfanylbutan-1-ol?
The IUPAC name of 2-azido-4-methylsulfanylbutan-1-ol (CID 130004794) is 2-azido-4-methylsulfanylbutan-1-ol.
What is the SMILES notation for 2-azido-4-methylsulfanylbutan-1-ol?
The canonical SMILES for 2-azido-4-methylsulfanylbutan-1-ol is CSCCC(CO)N=[N+]=[N-].
What is the InChIKey of 2-azido-4-methylsulfanylbutan-1-ol?
The InChIKey is LIXFZIHZDICQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3OS/c1-10-3-2-5(4-9)7-8-6/h5,9H,2-4H2,1H3.
What are the key properties of 2-azido-4-methylsulfanylbutan-1-ol?
2-azido-4-methylsulfanylbutan-1-ol has a molecular weight of 161.23 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-4-methylsulfanylbutan-1-ol is sourced from PubChem (CID 130004794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).