2-(2-azidoethylsulfanyl)-3-methylbutane

C7H15N3S — CID 107754198

IUPAC2-(2-azidoethylsulfanyl)-3-methylbutane
SMILESCC(C)C(C)SCCN=[N+]=[N-]
InChIInChI=1S/C7H15N3S/c1-6(2)7(3)11-5-4-9-10-8/h6-7H,4-5H2,1-3H3
InChIKeyLLSROVBKNCBYGD-UHFFFAOYSA-N
MW173.28 g/mol
LogP3.07
Rot. Bonds5

About 2-(2-azidoethylsulfanyl)-3-methylbutane

2-(2-azidoethylsulfanyl)-3-methylbutane (PubChem CID 107754198) has the molecular formula C7H15N3S and a molecular weight of 173.28 g/mol. Its IUPAC name is 2-(2-azidoethylsulfanyl)-3-methylbutane.

Molecular Properties

Compound Name2-(2-azidoethylsulfanyl)-3-methylbutane
PubChem CID107754198
Molecular FormulaC7H15N3S
Molecular Weight173.28 g/mol
Exact Mass173.10
IUPAC Name2-(2-azidoethylsulfanyl)-3-methylbutane
SMILESCC(C)C(C)SCCN=[N+]=[N-]
InChIInChI=1S/C7H15N3S/c1-6(2)7(3)11-5-4-9-10-8/h6-7H,4-5H2,1-3H3
InChIKeyLLSROVBKNCBYGD-UHFFFAOYSA-N
XLogP3.07
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 53.07
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-azidoethylsulfanyl)-3-methylbutane?
The IUPAC name of 2-(2-azidoethylsulfanyl)-3-methylbutane (CID 107754198) is 2-(2-azidoethylsulfanyl)-3-methylbutane.
What is the SMILES notation for 2-(2-azidoethylsulfanyl)-3-methylbutane?
The canonical SMILES for 2-(2-azidoethylsulfanyl)-3-methylbutane is CC(C)C(C)SCCN=[N+]=[N-].
What is the InChIKey of 2-(2-azidoethylsulfanyl)-3-methylbutane?
The InChIKey is LLSROVBKNCBYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3S/c1-6(2)7(3)11-5-4-9-10-8/h6-7H,4-5H2,1-3H3.
What are the key properties of 2-(2-azidoethylsulfanyl)-3-methylbutane?
2-(2-azidoethylsulfanyl)-3-methylbutane has a molecular weight of 173.28 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azidoethylsulfanyl)-3-methylbutane is sourced from PubChem (CID 107754198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).