5-[(2-bromothiophen-3-yl)methyl]-2-thia-5-azabicyclo[2.2.1]heptane

C10H12BrNS2 — CID 130750136

IUPAC5-[(2-bromothiophen-3-yl)methyl]-2-thia-5-azabicyclo[2.2.1]heptane
SMILESBrc1sccc1CN1CC2CC1CS2
InChIInChI=1S/C10H12BrNS2/c11-10-7(1-2-13-10)4-12-5-9-3-8(12)6-14-9/h1-2,8-9H,3-6H2
InChIKeyPQAGYTQWJDUDTA-UHFFFAOYSA-N
MW290.25 g/mol
LogP3.20
Rot. Bonds2

About 5-[(2-bromothiophen-3-yl)methyl]-2-thia-5-azabicyclo[2.2.1]heptane

5-[(2-bromothiophen-3-yl)methyl]-2-thia-5-azabicyclo[2.2.1]heptane (PubChem CID 130750136) has the molecular formula C10H12BrNS2 and a molecular weight of 290.25 g/mol. Its IUPAC name is 5-[(2-bromothiophen-3-yl)methyl]-2-thia-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-[(2-bromothiophen-3-yl)methyl]-2-thia-5-azabicyclo[2.2.1]heptane
PubChem CID130750136
Molecular FormulaC10H12BrNS2
Molecular Weight290.25 g/mol
Exact Mass288.96
IUPAC Name5-[(2-bromothiophen-3-yl)methyl]-2-thia-5-azabicyclo[2.2.1]heptane
SMILESBrc1sccc1CN1CC2CC1CS2
InChIInChI=1S/C10H12BrNS2/c11-10-7(1-2-13-10)4-12-5-9-3-8(12)6-14-9/h1-2,8-9H,3-6H2
InChIKeyPQAGYTQWJDUDTA-UHFFFAOYSA-N
XLogP3.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromothiophen-3-yl)methyl]-2-thia-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 5-[(2-bromothiophen-3-yl)methyl]-2-thia-5-azabicyclo[2.2.1]heptane (CID 130750136) is 5-[(2-bromothiophen-3-yl)methyl]-2-thia-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 5-[(2-bromothiophen-3-yl)methyl]-2-thia-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 5-[(2-bromothiophen-3-yl)methyl]-2-thia-5-azabicyclo[2.2.1]heptane is Brc1sccc1CN1CC2CC1CS2.
What is the InChIKey of 5-[(2-bromothiophen-3-yl)methyl]-2-thia-5-azabicyclo[2.2.1]heptane?
The InChIKey is PQAGYTQWJDUDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNS2/c11-10-7(1-2-13-10)4-12-5-9-3-8(12)6-14-9/h1-2,8-9H,3-6H2.
What are the key properties of 5-[(2-bromothiophen-3-yl)methyl]-2-thia-5-azabicyclo[2.2.1]heptane?
5-[(2-bromothiophen-3-yl)methyl]-2-thia-5-azabicyclo[2.2.1]heptane has a molecular weight of 290.25 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromothiophen-3-yl)methyl]-2-thia-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 130750136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).