2-(3-azidopropylsulfanyl)-3-methylbutane

C8H17N3S — CID 107754197

IUPAC2-(3-azidopropylsulfanyl)-3-methylbutane
SMILESCC(C)C(C)SCCCN=[N+]=[N-]
InChIInChI=1S/C8H17N3S/c1-7(2)8(3)12-6-4-5-10-11-9/h7-8H,4-6H2,1-3H3
InChIKeyZKIFCZMGKKJRBX-UHFFFAOYSA-N
MW187.31 g/mol
LogP3.46
Rot. Bonds6

About 2-(3-azidopropylsulfanyl)-3-methylbutane

2-(3-azidopropylsulfanyl)-3-methylbutane (PubChem CID 107754197) has the molecular formula C8H17N3S and a molecular weight of 187.31 g/mol. Its IUPAC name is 2-(3-azidopropylsulfanyl)-3-methylbutane.

Molecular Properties

Compound Name2-(3-azidopropylsulfanyl)-3-methylbutane
PubChem CID107754197
Molecular FormulaC8H17N3S
Molecular Weight187.31 g/mol
Exact Mass187.11
IUPAC Name2-(3-azidopropylsulfanyl)-3-methylbutane
SMILESCC(C)C(C)SCCCN=[N+]=[N-]
InChIInChI=1S/C8H17N3S/c1-7(2)8(3)12-6-4-5-10-11-9/h7-8H,4-6H2,1-3H3
InChIKeyZKIFCZMGKKJRBX-UHFFFAOYSA-N
XLogP3.46
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 53.46
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-azidopropylsulfanyl)-3-methylbutane?
The IUPAC name of 2-(3-azidopropylsulfanyl)-3-methylbutane (CID 107754197) is 2-(3-azidopropylsulfanyl)-3-methylbutane.
What is the SMILES notation for 2-(3-azidopropylsulfanyl)-3-methylbutane?
The canonical SMILES for 2-(3-azidopropylsulfanyl)-3-methylbutane is CC(C)C(C)SCCCN=[N+]=[N-].
What is the InChIKey of 2-(3-azidopropylsulfanyl)-3-methylbutane?
The InChIKey is ZKIFCZMGKKJRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3S/c1-7(2)8(3)12-6-4-5-10-11-9/h7-8H,4-6H2,1-3H3.
What are the key properties of 2-(3-azidopropylsulfanyl)-3-methylbutane?
2-(3-azidopropylsulfanyl)-3-methylbutane has a molecular weight of 187.31 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azidopropylsulfanyl)-3-methylbutane is sourced from PubChem (CID 107754197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).