1-(2-azidoethylsulfanyl)-2-methyl-3-propylsulfanylpropane

C9H19N3S2 — CID 118332930

IUPAC1-(2-azidoethylsulfanyl)-2-methyl-3-propylsulfanylpropane
SMILESCCCSCC(C)CSCCN=[N+]=[N-]
InChIInChI=1S/C9H19N3S2/c1-3-5-13-7-9(2)8-14-6-4-11-12-10/h9H,3-8H2,1-2H3
InChIKeyLAXOVRHHBCAXCE-UHFFFAOYSA-N
MW233.41 g/mol
LogP3.81
Rot. Bonds9

About 1-(2-azidoethylsulfanyl)-2-methyl-3-propylsulfanylpropane

1-(2-azidoethylsulfanyl)-2-methyl-3-propylsulfanylpropane (PubChem CID 118332930) has the molecular formula C9H19N3S2 and a molecular weight of 233.41 g/mol. Its IUPAC name is 1-(2-azidoethylsulfanyl)-2-methyl-3-propylsulfanylpropane.

Molecular Properties

Compound Name1-(2-azidoethylsulfanyl)-2-methyl-3-propylsulfanylpropane
PubChem CID118332930
Molecular FormulaC9H19N3S2
Molecular Weight233.41 g/mol
Exact Mass233.10
IUPAC Name1-(2-azidoethylsulfanyl)-2-methyl-3-propylsulfanylpropane
SMILESCCCSCC(C)CSCCN=[N+]=[N-]
InChIInChI=1S/C9H19N3S2/c1-3-5-13-7-9(2)8-14-6-4-11-12-10/h9H,3-8H2,1-2H3
InChIKeyLAXOVRHHBCAXCE-UHFFFAOYSA-N
XLogP3.81
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-3-propylsulfanylpropane?
The IUPAC name of 1-(2-azidoethylsulfanyl)-2-methyl-3-propylsulfanylpropane (CID 118332930) is 1-(2-azidoethylsulfanyl)-2-methyl-3-propylsulfanylpropane.
What is the SMILES notation for 1-(2-azidoethylsulfanyl)-2-methyl-3-propylsulfanylpropane?
The canonical SMILES for 1-(2-azidoethylsulfanyl)-2-methyl-3-propylsulfanylpropane is CCCSCC(C)CSCCN=[N+]=[N-].
What is the InChIKey of 1-(2-azidoethylsulfanyl)-2-methyl-3-propylsulfanylpropane?
The InChIKey is LAXOVRHHBCAXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3S2/c1-3-5-13-7-9(2)8-14-6-4-11-12-10/h9H,3-8H2,1-2H3.
What are the key properties of 1-(2-azidoethylsulfanyl)-2-methyl-3-propylsulfanylpropane?
1-(2-azidoethylsulfanyl)-2-methyl-3-propylsulfanylpropane has a molecular weight of 233.41 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidoethylsulfanyl)-2-methyl-3-propylsulfanylpropane is sourced from PubChem (CID 118332930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).