1-[(2-bromothiophen-3-yl)methyl]azecane-2,10-dione

C14H18BrNO2S — CID 15890620

IUPAC1-[(2-bromothiophen-3-yl)methyl]azecane-2,10-dione
SMILESO=C1CCCCCCCC(=O)N1Cc1ccsc1Br
InChIInChI=1S/C14H18BrNO2S/c15-14-11(8-9-19-14)10-16-12(17)6-4-2-1-3-5-7-13(16)18/h8-9H,1-7,10H2
InChIKeyDQKANTQLLZILLX-UHFFFAOYSA-N
MW344.27 g/mol
LogP4.11
Rot. Bonds2

About 1-[(2-bromothiophen-3-yl)methyl]azecane-2,10-dione

1-[(2-bromothiophen-3-yl)methyl]azecane-2,10-dione (PubChem CID 15890620) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is 1-[(2-bromothiophen-3-yl)methyl]azecane-2,10-dione.

Molecular Properties

Compound Name1-[(2-bromothiophen-3-yl)methyl]azecane-2,10-dione
PubChem CID15890620
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC Name1-[(2-bromothiophen-3-yl)methyl]azecane-2,10-dione
SMILESO=C1CCCCCCCC(=O)N1Cc1ccsc1Br
InChIInChI=1S/C14H18BrNO2S/c15-14-11(8-9-19-14)10-16-12(17)6-4-2-1-3-5-7-13(16)18/h8-9H,1-7,10H2
InChIKeyDQKANTQLLZILLX-UHFFFAOYSA-N
XLogP4.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromothiophen-3-yl)methyl]azecane-2,10-dione?
The IUPAC name of 1-[(2-bromothiophen-3-yl)methyl]azecane-2,10-dione (CID 15890620) is 1-[(2-bromothiophen-3-yl)methyl]azecane-2,10-dione.
What is the SMILES notation for 1-[(2-bromothiophen-3-yl)methyl]azecane-2,10-dione?
The canonical SMILES for 1-[(2-bromothiophen-3-yl)methyl]azecane-2,10-dione is O=C1CCCCCCCC(=O)N1Cc1ccsc1Br.
What is the InChIKey of 1-[(2-bromothiophen-3-yl)methyl]azecane-2,10-dione?
The InChIKey is DQKANTQLLZILLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c15-14-11(8-9-19-14)10-16-12(17)6-4-2-1-3-5-7-13(16)18/h8-9H,1-7,10H2.
What are the key properties of 1-[(2-bromothiophen-3-yl)methyl]azecane-2,10-dione?
1-[(2-bromothiophen-3-yl)methyl]azecane-2,10-dione has a molecular weight of 344.27 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromothiophen-3-yl)methyl]azecane-2,10-dione is sourced from PubChem (CID 15890620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).