9-(4-bromobutyl)-4,4-dioxo-4λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione

C12H16BrNO4S — CID 67922674

IUPAC9-(4-bromobutyl)-4,4-dioxo-4λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione
SMILESO=C1C2C3CS(=O)(=O)CC3C2C(=O)N1CCCCBr
InChIInChI=1S/C12H16BrNO4S/c13-3-1-2-4-14-11(15)9-7-5-19(17,18)6-8(7)10(9)12(14)16/h7-10H,1-6H2
InChIKeyBTLJXWLORGWKFQ-UHFFFAOYSA-N
MW350.23 g/mol
LogP0.44
Rot. Bonds4

About 9-(4-bromobutyl)-4,4-dioxo-4λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione

9-(4-bromobutyl)-4,4-dioxo-4λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione (PubChem CID 67922674) has the molecular formula C12H16BrNO4S and a molecular weight of 350.23 g/mol. Its IUPAC name is 9-(4-bromobutyl)-4,4-dioxo-4λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione.

Molecular Properties

Compound Name9-(4-bromobutyl)-4,4-dioxo-4λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione
PubChem CID67922674
Molecular FormulaC12H16BrNO4S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC Name9-(4-bromobutyl)-4,4-dioxo-4λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione
SMILESO=C1C2C3CS(=O)(=O)CC3C2C(=O)N1CCCCBr
InChIInChI=1S/C12H16BrNO4S/c13-3-1-2-4-14-11(15)9-7-5-19(17,18)6-8(7)10(9)12(14)16/h7-10H,1-6H2
InChIKeyBTLJXWLORGWKFQ-UHFFFAOYSA-N
XLogP0.44
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(4-bromobutyl)-4,4-dioxo-4λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione?
The IUPAC name of 9-(4-bromobutyl)-4,4-dioxo-4λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione (CID 67922674) is 9-(4-bromobutyl)-4,4-dioxo-4λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione.
What is the SMILES notation for 9-(4-bromobutyl)-4,4-dioxo-4λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione?
The canonical SMILES for 9-(4-bromobutyl)-4,4-dioxo-4λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione is O=C1C2C3CS(=O)(=O)CC3C2C(=O)N1CCCCBr.
What is the InChIKey of 9-(4-bromobutyl)-4,4-dioxo-4λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione?
The InChIKey is BTLJXWLORGWKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S/c13-3-1-2-4-14-11(15)9-7-5-19(17,18)6-8(7)10(9)12(14)16/h7-10H,1-6H2.
What are the key properties of 9-(4-bromobutyl)-4,4-dioxo-4λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione?
9-(4-bromobutyl)-4,4-dioxo-4λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione has a molecular weight of 350.23 g/mol, XLogP of 0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromobutyl)-4,4-dioxo-4λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione is sourced from PubChem (CID 67922674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).