4-(3-bromothiophen-2-yl)azepane

C10H14BrNS — CID 83261383

IUPAC4-(3-bromothiophen-2-yl)azepane
SMILESBrc1ccsc1C1CCCNCC1
InChIInChI=1S/C10H14BrNS/c11-9-4-7-13-10(9)8-2-1-5-12-6-3-8/h4,7-8,12H,1-3,5-6H2
InChIKeyJQMOCHXFXBIUQB-UHFFFAOYSA-N
MW260.20 g/mol
LogP3.37
Rot. Bonds1

About 4-(3-bromothiophen-2-yl)azepane

4-(3-bromothiophen-2-yl)azepane (PubChem CID 83261383) has the molecular formula C10H14BrNS and a molecular weight of 260.20 g/mol. Its IUPAC name is 4-(3-bromothiophen-2-yl)azepane.

Molecular Properties

Compound Name4-(3-bromothiophen-2-yl)azepane
PubChem CID83261383
Molecular FormulaC10H14BrNS
Molecular Weight260.20 g/mol
Exact Mass259.00
IUPAC Name4-(3-bromothiophen-2-yl)azepane
SMILESBrc1ccsc1C1CCCNCC1
InChIInChI=1S/C10H14BrNS/c11-9-4-7-13-10(9)8-2-1-5-12-6-3-8/h4,7-8,12H,1-3,5-6H2
InChIKeyJQMOCHXFXBIUQB-UHFFFAOYSA-N
XLogP3.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromothiophen-2-yl)azepane?
The IUPAC name of 4-(3-bromothiophen-2-yl)azepane (CID 83261383) is 4-(3-bromothiophen-2-yl)azepane.
What is the SMILES notation for 4-(3-bromothiophen-2-yl)azepane?
The canonical SMILES for 4-(3-bromothiophen-2-yl)azepane is Brc1ccsc1C1CCCNCC1.
What is the InChIKey of 4-(3-bromothiophen-2-yl)azepane?
The InChIKey is JQMOCHXFXBIUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNS/c11-9-4-7-13-10(9)8-2-1-5-12-6-3-8/h4,7-8,12H,1-3,5-6H2.
What are the key properties of 4-(3-bromothiophen-2-yl)azepane?
4-(3-bromothiophen-2-yl)azepane has a molecular weight of 260.20 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromothiophen-2-yl)azepane is sourced from PubChem (CID 83261383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).