(3E)-3-prop-2-enylsulfonyl-2,5-dihydroazocine

C10H13NO2S — CID 129214829

IUPAC(3E)-3-prop-2-enylsulfonyl-2,5-dihydroazocine
SMILESC=CCS(=O)(=O)/C1=C/CC=C/C=N\C1
InChIInChI=1S/C10H13NO2S/c1-2-8-14(12,13)10-6-4-3-5-7-11-9-10/h2-3,5-7H,1,4,8-9H2/b5-3?,10-6+,11-7-
InChIKeyVHEBNISMKALLRY-CAMSVMPDSA-N
MW211.29 g/mol
LogP1.50
Rot. Bonds3

About (3E)-3-prop-2-enylsulfonyl-2,5-dihydroazocine

(3E)-3-prop-2-enylsulfonyl-2,5-dihydroazocine (PubChem CID 129214829) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is (3E)-3-prop-2-enylsulfonyl-2,5-dihydroazocine.

Molecular Properties

Compound Name(3E)-3-prop-2-enylsulfonyl-2,5-dihydroazocine
PubChem CID129214829
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name(3E)-3-prop-2-enylsulfonyl-2,5-dihydroazocine
SMILESC=CCS(=O)(=O)/C1=C/CC=C/C=N\C1
InChIInChI=1S/C10H13NO2S/c1-2-8-14(12,13)10-6-4-3-5-7-11-9-10/h2-3,5-7H,1,4,8-9H2/b5-3?,10-6+,11-7-
InChIKeyVHEBNISMKALLRY-CAMSVMPDSA-N
XLogP1.50
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-prop-2-enylsulfonyl-2,5-dihydroazocine?
The IUPAC name of (3E)-3-prop-2-enylsulfonyl-2,5-dihydroazocine (CID 129214829) is (3E)-3-prop-2-enylsulfonyl-2,5-dihydroazocine.
What is the SMILES notation for (3E)-3-prop-2-enylsulfonyl-2,5-dihydroazocine?
The canonical SMILES for (3E)-3-prop-2-enylsulfonyl-2,5-dihydroazocine is C=CCS(=O)(=O)/C1=C/CC=C/C=N\C1.
What is the InChIKey of (3E)-3-prop-2-enylsulfonyl-2,5-dihydroazocine?
The InChIKey is VHEBNISMKALLRY-CAMSVMPDSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-2-8-14(12,13)10-6-4-3-5-7-11-9-10/h2-3,5-7H,1,4,8-9H2/b5-3?,10-6+,11-7-.
What are the key properties of (3E)-3-prop-2-enylsulfonyl-2,5-dihydroazocine?
(3E)-3-prop-2-enylsulfonyl-2,5-dihydroazocine has a molecular weight of 211.29 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-prop-2-enylsulfonyl-2,5-dihydroazocine is sourced from PubChem (CID 129214829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).