1-azido-3-propan-2-ylsulfonylpropane

C6H13N3O2S — CID 61396977

IUPAC1-azido-3-propan-2-ylsulfonylpropane
SMILESCC(C)S(=O)(=O)CCCN=[N+]=[N-]
InChIInChI=1S/C6H13N3O2S/c1-6(2)12(10,11)5-3-4-8-9-7/h6H,3-5H2,1-2H3
InChIKeyHVRUYNDBWHCORA-UHFFFAOYSA-N
MW191.26 g/mol
LogP1.51
Rot. Bonds5

About 1-azido-3-propan-2-ylsulfonylpropane

1-azido-3-propan-2-ylsulfonylpropane (PubChem CID 61396977) has the molecular formula C6H13N3O2S and a molecular weight of 191.26 g/mol. Its IUPAC name is 1-azido-3-propan-2-ylsulfonylpropane.

Molecular Properties

Compound Name1-azido-3-propan-2-ylsulfonylpropane
PubChem CID61396977
Molecular FormulaC6H13N3O2S
Molecular Weight191.26 g/mol
Exact Mass191.07
IUPAC Name1-azido-3-propan-2-ylsulfonylpropane
SMILESCC(C)S(=O)(=O)CCCN=[N+]=[N-]
InChIInChI=1S/C6H13N3O2S/c1-6(2)12(10,11)5-3-4-8-9-7/h6H,3-5H2,1-2H3
InChIKeyHVRUYNDBWHCORA-UHFFFAOYSA-N
XLogP1.51
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 51.51
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-azido-3-propan-2-ylsulfonylpropane?
The IUPAC name of 1-azido-3-propan-2-ylsulfonylpropane (CID 61396977) is 1-azido-3-propan-2-ylsulfonylpropane.
What is the SMILES notation for 1-azido-3-propan-2-ylsulfonylpropane?
The canonical SMILES for 1-azido-3-propan-2-ylsulfonylpropane is CC(C)S(=O)(=O)CCCN=[N+]=[N-].
What is the InChIKey of 1-azido-3-propan-2-ylsulfonylpropane?
The InChIKey is HVRUYNDBWHCORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O2S/c1-6(2)12(10,11)5-3-4-8-9-7/h6H,3-5H2,1-2H3.
What are the key properties of 1-azido-3-propan-2-ylsulfonylpropane?
1-azido-3-propan-2-ylsulfonylpropane has a molecular weight of 191.26 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-3-propan-2-ylsulfonylpropane is sourced from PubChem (CID 61396977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).