4-[(6-bromo-1-benzothiophen-3-yl)methyl]morpholine

C13H14BrNOS — CID 117178058

IUPAC4-[(6-bromo-1-benzothiophen-3-yl)methyl]morpholine
SMILESBrc1ccc2c(CN3CCOCC3)csc2c1
InChIInChI=1S/C13H14BrNOS/c14-11-1-2-12-10(9-17-13(12)7-11)8-15-3-5-16-6-4-15/h1-2,7,9H,3-6,8H2
InChIKeyWDIXTADBTCNOSO-UHFFFAOYSA-N
MW312.23 g/mol
LogP3.50
Rot. Bonds2

About 4-[(6-bromo-1-benzothiophen-3-yl)methyl]morpholine

4-[(6-bromo-1-benzothiophen-3-yl)methyl]morpholine (PubChem CID 117178058) has the molecular formula C13H14BrNOS and a molecular weight of 312.23 g/mol. Its IUPAC name is 4-[(6-bromo-1-benzothiophen-3-yl)methyl]morpholine.

Molecular Properties

Compound Name4-[(6-bromo-1-benzothiophen-3-yl)methyl]morpholine
PubChem CID117178058
Molecular FormulaC13H14BrNOS
Molecular Weight312.23 g/mol
Exact Mass311.00
IUPAC Name4-[(6-bromo-1-benzothiophen-3-yl)methyl]morpholine
SMILESBrc1ccc2c(CN3CCOCC3)csc2c1
InChIInChI=1S/C13H14BrNOS/c14-11-1-2-12-10(9-17-13(12)7-11)8-15-3-5-16-6-4-15/h1-2,7,9H,3-6,8H2
InChIKeyWDIXTADBTCNOSO-UHFFFAOYSA-N
XLogP3.50
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-1-benzothiophen-3-yl)methyl]morpholine?
The IUPAC name of 4-[(6-bromo-1-benzothiophen-3-yl)methyl]morpholine (CID 117178058) is 4-[(6-bromo-1-benzothiophen-3-yl)methyl]morpholine.
What is the SMILES notation for 4-[(6-bromo-1-benzothiophen-3-yl)methyl]morpholine?
The canonical SMILES for 4-[(6-bromo-1-benzothiophen-3-yl)methyl]morpholine is Brc1ccc2c(CN3CCOCC3)csc2c1.
What is the InChIKey of 4-[(6-bromo-1-benzothiophen-3-yl)methyl]morpholine?
The InChIKey is WDIXTADBTCNOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNOS/c14-11-1-2-12-10(9-17-13(12)7-11)8-15-3-5-16-6-4-15/h1-2,7,9H,3-6,8H2.
What are the key properties of 4-[(6-bromo-1-benzothiophen-3-yl)methyl]morpholine?
4-[(6-bromo-1-benzothiophen-3-yl)methyl]morpholine has a molecular weight of 312.23 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-1-benzothiophen-3-yl)methyl]morpholine is sourced from PubChem (CID 117178058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).