2-(3-azidopropylsulfonyl)butane

C7H15N3O2S — CID 61396888

IUPAC2-(3-azidopropylsulfonyl)butane
SMILESCCC(C)S(=O)(=O)CCCN=[N+]=[N-]
InChIInChI=1S/C7H15N3O2S/c1-3-7(2)13(11,12)6-4-5-9-10-8/h7H,3-6H2,1-2H3
InChIKeyCVNQRUBJWKAERL-UHFFFAOYSA-N
MW205.28 g/mol
LogP1.90
Rot. Bonds6

About 2-(3-azidopropylsulfonyl)butane

2-(3-azidopropylsulfonyl)butane (PubChem CID 61396888) has the molecular formula C7H15N3O2S and a molecular weight of 205.28 g/mol. Its IUPAC name is 2-(3-azidopropylsulfonyl)butane.

Molecular Properties

Compound Name2-(3-azidopropylsulfonyl)butane
PubChem CID61396888
Molecular FormulaC7H15N3O2S
Molecular Weight205.28 g/mol
Exact Mass205.09
IUPAC Name2-(3-azidopropylsulfonyl)butane
SMILESCCC(C)S(=O)(=O)CCCN=[N+]=[N-]
InChIInChI=1S/C7H15N3O2S/c1-3-7(2)13(11,12)6-4-5-9-10-8/h7H,3-6H2,1-2H3
InChIKeyCVNQRUBJWKAERL-UHFFFAOYSA-N
XLogP1.90
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 51.90
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 2-(3-azidopropylsulfonyl)butane?
The IUPAC name of 2-(3-azidopropylsulfonyl)butane (CID 61396888) is 2-(3-azidopropylsulfonyl)butane.
What is the SMILES notation for 2-(3-azidopropylsulfonyl)butane?
The canonical SMILES for 2-(3-azidopropylsulfonyl)butane is CCC(C)S(=O)(=O)CCCN=[N+]=[N-].
What is the InChIKey of 2-(3-azidopropylsulfonyl)butane?
The InChIKey is CVNQRUBJWKAERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O2S/c1-3-7(2)13(11,12)6-4-5-9-10-8/h7H,3-6H2,1-2H3.
What are the key properties of 2-(3-azidopropylsulfonyl)butane?
2-(3-azidopropylsulfonyl)butane has a molecular weight of 205.28 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azidopropylsulfonyl)butane is sourced from PubChem (CID 61396888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).