3-bromo-2-(diethoxyphosphorylmethyl)-1-benzothiophene

C13H16BrO3PS — CID 59651649

IUPAC3-bromo-2-(diethoxyphosphorylmethyl)-1-benzothiophene
SMILESCCOP(=O)(Cc1sc2ccccc2c1Br)OCC
InChIInChI=1S/C13H16BrO3PS/c1-3-16-18(15,17-4-2)9-12-13(14)10-7-5-6-8-11(10)19-12/h5-8H,3-4,9H2,1-2H3
InChIKeyBDMJPVSGDFPIQF-UHFFFAOYSA-N
MW363.21 g/mol
LogP5.43
Rot. Bonds6

About 3-bromo-2-(diethoxyphosphorylmethyl)-1-benzothiophene

3-bromo-2-(diethoxyphosphorylmethyl)-1-benzothiophene (PubChem CID 59651649) has the molecular formula C13H16BrO3PS and a molecular weight of 363.21 g/mol. Its IUPAC name is 3-bromo-2-(diethoxyphosphorylmethyl)-1-benzothiophene.

Molecular Properties

Compound Name3-bromo-2-(diethoxyphosphorylmethyl)-1-benzothiophene
PubChem CID59651649
Molecular FormulaC13H16BrO3PS
Molecular Weight363.21 g/mol
Exact Mass361.97
IUPAC Name3-bromo-2-(diethoxyphosphorylmethyl)-1-benzothiophene
SMILESCCOP(=O)(Cc1sc2ccccc2c1Br)OCC
InChIInChI=1S/C13H16BrO3PS/c1-3-16-18(15,17-4-2)9-12-13(14)10-7-5-6-8-11(10)19-12/h5-8H,3-4,9H2,1-2H3
InChIKeyBDMJPVSGDFPIQF-UHFFFAOYSA-N
XLogP5.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.21
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(diethoxyphosphorylmethyl)-1-benzothiophene?
The IUPAC name of 3-bromo-2-(diethoxyphosphorylmethyl)-1-benzothiophene (CID 59651649) is 3-bromo-2-(diethoxyphosphorylmethyl)-1-benzothiophene.
What is the SMILES notation for 3-bromo-2-(diethoxyphosphorylmethyl)-1-benzothiophene?
The canonical SMILES for 3-bromo-2-(diethoxyphosphorylmethyl)-1-benzothiophene is CCOP(=O)(Cc1sc2ccccc2c1Br)OCC.
What is the InChIKey of 3-bromo-2-(diethoxyphosphorylmethyl)-1-benzothiophene?
The InChIKey is BDMJPVSGDFPIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrO3PS/c1-3-16-18(15,17-4-2)9-12-13(14)10-7-5-6-8-11(10)19-12/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 3-bromo-2-(diethoxyphosphorylmethyl)-1-benzothiophene?
3-bromo-2-(diethoxyphosphorylmethyl)-1-benzothiophene has a molecular weight of 363.21 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(diethoxyphosphorylmethyl)-1-benzothiophene is sourced from PubChem (CID 59651649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).