1-(3-azidopropylsulfanyl)-2-methylbutane

C8H17N3S — CID 107754199

IUPAC1-(3-azidopropylsulfanyl)-2-methylbutane
SMILESCCC(C)CSCCCN=[N+]=[N-]
InChIInChI=1S/C8H17N3S/c1-3-8(2)7-12-6-4-5-10-11-9/h8H,3-7H2,1-2H3
InChIKeyPMPSQJPXAGFVNJ-UHFFFAOYSA-N
MW187.31 g/mol
LogP3.47
Rot. Bonds7

About 1-(3-azidopropylsulfanyl)-2-methylbutane

1-(3-azidopropylsulfanyl)-2-methylbutane (PubChem CID 107754199) has the molecular formula C8H17N3S and a molecular weight of 187.31 g/mol. Its IUPAC name is 1-(3-azidopropylsulfanyl)-2-methylbutane.

Molecular Properties

Compound Name1-(3-azidopropylsulfanyl)-2-methylbutane
PubChem CID107754199
Molecular FormulaC8H17N3S
Molecular Weight187.31 g/mol
Exact Mass187.11
IUPAC Name1-(3-azidopropylsulfanyl)-2-methylbutane
SMILESCCC(C)CSCCCN=[N+]=[N-]
InChIInChI=1S/C8H17N3S/c1-3-8(2)7-12-6-4-5-10-11-9/h8H,3-7H2,1-2H3
InChIKeyPMPSQJPXAGFVNJ-UHFFFAOYSA-N
XLogP3.47
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 53.47
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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Related Compounds

(2S,5S)-2,5-ditert-butyl-2,5-dihydro-1,3,4-thiadiazole
CID 134894595
(2R,5S)-2,5-ditert-butyl-2,5-dihydro-1,3,4-thiadiazole
CID 134894678
Methyl-(2-methyl-4-methylsulfanylpentan-3-yl)diazene
CID 91092144
1-(2-Azidoethylsulfanyl)-2-methyl-3-propylsulfanylpropane
CID 118332930
1-(2,3-Dimethylbutylsulfanyl)ethyldiazene
CID 132063890
2-(3-Azidopropylsulfanyl)-2-methylpropane
CID 61397100
1-(2-Azidoethylsulfanyl)-2-methylpropane
CID 61397119
1-Azido-3-[(2-methylpropyl)sulfanyl]propane
CID 61397120
2-(2-Azido-3-tert-butylsulfanylpropyl)sulfanyl-2-methylpropane
CID 71669757
1-(3-Azidopropylsulfanyl)pentane
CID 107754195
2-(3-Azidopropylsulfanyl)-3-methylbutane
CID 107754197
2-(2-Azidoethylsulfanyl)-3-methylbutane
CID 107754198

Frequently Asked Questions

What is the IUPAC name of 1-(3-azidopropylsulfanyl)-2-methylbutane?
The IUPAC name of 1-(3-azidopropylsulfanyl)-2-methylbutane (CID 107754199) is 1-(3-azidopropylsulfanyl)-2-methylbutane.
What is the SMILES notation for 1-(3-azidopropylsulfanyl)-2-methylbutane?
The canonical SMILES for 1-(3-azidopropylsulfanyl)-2-methylbutane is CCC(C)CSCCCN=[N+]=[N-].
What is the InChIKey of 1-(3-azidopropylsulfanyl)-2-methylbutane?
The InChIKey is PMPSQJPXAGFVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3S/c1-3-8(2)7-12-6-4-5-10-11-9/h8H,3-7H2,1-2H3.
What are the key properties of 1-(3-azidopropylsulfanyl)-2-methylbutane?
1-(3-azidopropylsulfanyl)-2-methylbutane has a molecular weight of 187.31 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidopropylsulfanyl)-2-methylbutane is sourced from PubChem (CID 107754199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).