1-(2-azidoethylsulfanyl)-2-methylpropane

C6H13N3S — CID 61397119

IUPAC1-(2-azidoethylsulfanyl)-2-methylpropane
SMILESCC(C)CSCCN=[N+]=[N-]
InChIInChI=1S/C6H13N3S/c1-6(2)5-10-4-3-8-9-7/h6H,3-5H2,1-2H3
InChIKeyTULAWZCPEVCPNT-UHFFFAOYSA-N
MW159.26 g/mol
LogP2.69
Rot. Bonds5

About 1-(2-azidoethylsulfanyl)-2-methylpropane

1-(2-azidoethylsulfanyl)-2-methylpropane (PubChem CID 61397119) has the molecular formula C6H13N3S and a molecular weight of 159.26 g/mol. Its IUPAC name is 1-(2-azidoethylsulfanyl)-2-methylpropane.

Molecular Properties

Compound Name1-(2-azidoethylsulfanyl)-2-methylpropane
PubChem CID61397119
Molecular FormulaC6H13N3S
Molecular Weight159.26 g/mol
Exact Mass159.08
IUPAC Name1-(2-azidoethylsulfanyl)-2-methylpropane
SMILESCC(C)CSCCN=[N+]=[N-]
InChIInChI=1S/C6H13N3S/c1-6(2)5-10-4-3-8-9-7/h6H,3-5H2,1-2H3
InChIKeyTULAWZCPEVCPNT-UHFFFAOYSA-N
XLogP2.69
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.26
LogP ≤ 52.69
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 1-(2-azidoethylsulfanyl)-2-methylpropane?
The IUPAC name of 1-(2-azidoethylsulfanyl)-2-methylpropane (CID 61397119) is 1-(2-azidoethylsulfanyl)-2-methylpropane.
What is the SMILES notation for 1-(2-azidoethylsulfanyl)-2-methylpropane?
The canonical SMILES for 1-(2-azidoethylsulfanyl)-2-methylpropane is CC(C)CSCCN=[N+]=[N-].
What is the InChIKey of 1-(2-azidoethylsulfanyl)-2-methylpropane?
The InChIKey is TULAWZCPEVCPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3S/c1-6(2)5-10-4-3-8-9-7/h6H,3-5H2,1-2H3.
What are the key properties of 1-(2-azidoethylsulfanyl)-2-methylpropane?
1-(2-azidoethylsulfanyl)-2-methylpropane has a molecular weight of 159.26 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidoethylsulfanyl)-2-methylpropane is sourced from PubChem (CID 61397119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).