2-(2-azido-3-tert-butylsulfanylpropyl)sulfanyl-2-methylpropane

C11H23N3S2 — CID 71669757

IUPAC2-(2-azido-3-tert-butylsulfanylpropyl)sulfanyl-2-methylpropane
SMILESCC(C)(C)SCC(CSC(C)(C)C)N=[N+]=[N-]
InChIInChI=1S/C11H23N3S2/c1-10(2,3)15-7-9(13-14-12)8-16-11(4,5)6/h9H,7-8H2,1-6H3
InChIKeyXIULGGLGHMQRJF-UHFFFAOYSA-N
MW261.46 g/mol
LogP4.73
Rot. Bonds5

About 2-(2-azido-3-tert-butylsulfanylpropyl)sulfanyl-2-methylpropane

2-(2-azido-3-tert-butylsulfanylpropyl)sulfanyl-2-methylpropane (PubChem CID 71669757) has the molecular formula C11H23N3S2 and a molecular weight of 261.46 g/mol. Its IUPAC name is 2-(2-azido-3-tert-butylsulfanylpropyl)sulfanyl-2-methylpropane.

Molecular Properties

Compound Name2-(2-azido-3-tert-butylsulfanylpropyl)sulfanyl-2-methylpropane
PubChem CID71669757
Molecular FormulaC11H23N3S2
Molecular Weight261.46 g/mol
Exact Mass261.13
IUPAC Name2-(2-azido-3-tert-butylsulfanylpropyl)sulfanyl-2-methylpropane
SMILESCC(C)(C)SCC(CSC(C)(C)C)N=[N+]=[N-]
InChIInChI=1S/C11H23N3S2/c1-10(2,3)15-7-9(13-14-12)8-16-11(4,5)6/h9H,7-8H2,1-6H3
InChIKeyXIULGGLGHMQRJF-UHFFFAOYSA-N
XLogP4.73
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.46
LogP ≤ 54.73
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-azido-3-tert-butylsulfanylpropyl)sulfanyl-2-methylpropane?
The IUPAC name of 2-(2-azido-3-tert-butylsulfanylpropyl)sulfanyl-2-methylpropane (CID 71669757) is 2-(2-azido-3-tert-butylsulfanylpropyl)sulfanyl-2-methylpropane.
What is the SMILES notation for 2-(2-azido-3-tert-butylsulfanylpropyl)sulfanyl-2-methylpropane?
The canonical SMILES for 2-(2-azido-3-tert-butylsulfanylpropyl)sulfanyl-2-methylpropane is CC(C)(C)SCC(CSC(C)(C)C)N=[N+]=[N-].
What is the InChIKey of 2-(2-azido-3-tert-butylsulfanylpropyl)sulfanyl-2-methylpropane?
The InChIKey is XIULGGLGHMQRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3S2/c1-10(2,3)15-7-9(13-14-12)8-16-11(4,5)6/h9H,7-8H2,1-6H3.
What are the key properties of 2-(2-azido-3-tert-butylsulfanylpropyl)sulfanyl-2-methylpropane?
2-(2-azido-3-tert-butylsulfanylpropyl)sulfanyl-2-methylpropane has a molecular weight of 261.46 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azido-3-tert-butylsulfanylpropyl)sulfanyl-2-methylpropane is sourced from PubChem (CID 71669757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).