3-(3-bromo-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidine

C12H16BrNS — CID 84813778

IUPAC3-(3-bromo-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidine
SMILESBrc1c(C2CCNC2)sc2c1CCCC2
InChIInChI=1S/C12H16BrNS/c13-11-9-3-1-2-4-10(9)15-12(11)8-5-6-14-7-8/h8,14H,1-7H2
InChIKeyMKEWKMLMTLPNJC-UHFFFAOYSA-N
MW286.24 g/mol
LogP3.47
Rot. Bonds1

About 3-(3-bromo-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidine

3-(3-bromo-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidine (PubChem CID 84813778) has the molecular formula C12H16BrNS and a molecular weight of 286.24 g/mol. Its IUPAC name is 3-(3-bromo-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidine.

Molecular Properties

Compound Name3-(3-bromo-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidine
PubChem CID84813778
Molecular FormulaC12H16BrNS
Molecular Weight286.24 g/mol
Exact Mass285.02
IUPAC Name3-(3-bromo-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidine
SMILESBrc1c(C2CCNC2)sc2c1CCCC2
InChIInChI=1S/C12H16BrNS/c13-11-9-3-1-2-4-10(9)15-12(11)8-5-6-14-7-8/h8,14H,1-7H2
InChIKeyMKEWKMLMTLPNJC-UHFFFAOYSA-N
XLogP3.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidine?
The IUPAC name of 3-(3-bromo-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidine (CID 84813778) is 3-(3-bromo-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidine.
What is the SMILES notation for 3-(3-bromo-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidine?
The canonical SMILES for 3-(3-bromo-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidine is Brc1c(C2CCNC2)sc2c1CCCC2.
What is the InChIKey of 3-(3-bromo-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidine?
The InChIKey is MKEWKMLMTLPNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNS/c13-11-9-3-1-2-4-10(9)15-12(11)8-5-6-14-7-8/h8,14H,1-7H2.
What are the key properties of 3-(3-bromo-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidine?
3-(3-bromo-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidine has a molecular weight of 286.24 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidine is sourced from PubChem (CID 84813778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).