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

C16H13BrOS — CID 58591568

IUPAC3-bromo-2-(phenylmethoxymethyl)-1-benzothiophene
SMILESBrc1c(COCc2ccccc2)sc2ccccc12
InChIInChI=1S/C16H13BrOS/c17-16-13-8-4-5-9-14(13)19-15(16)11-18-10-12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeyNZOBKBHJPSYXFA-UHFFFAOYSA-N
MW333.25 g/mol
LogP5.38
Rot. Bonds4

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

3-bromo-2-(phenylmethoxymethyl)-1-benzothiophene (PubChem CID 58591568) has the molecular formula C16H13BrOS and a molecular weight of 333.25 g/mol. Its IUPAC name is 3-bromo-2-(phenylmethoxymethyl)-1-benzothiophene.

Molecular Properties

Compound Name3-bromo-2-(phenylmethoxymethyl)-1-benzothiophene
PubChem CID58591568
Molecular FormulaC16H13BrOS
Molecular Weight333.25 g/mol
Exact Mass331.99
IUPAC Name3-bromo-2-(phenylmethoxymethyl)-1-benzothiophene
SMILESBrc1c(COCc2ccccc2)sc2ccccc12
InChIInChI=1S/C16H13BrOS/c17-16-13-8-4-5-9-14(13)19-15(16)11-18-10-12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeyNZOBKBHJPSYXFA-UHFFFAOYSA-N
XLogP5.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.25
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(phenylmethoxymethyl)-1-benzothiophene?
The IUPAC name of 3-bromo-2-(phenylmethoxymethyl)-1-benzothiophene (CID 58591568) is 3-bromo-2-(phenylmethoxymethyl)-1-benzothiophene.
What is the SMILES notation for 3-bromo-2-(phenylmethoxymethyl)-1-benzothiophene?
The canonical SMILES for 3-bromo-2-(phenylmethoxymethyl)-1-benzothiophene is Brc1c(COCc2ccccc2)sc2ccccc12.
What is the InChIKey of 3-bromo-2-(phenylmethoxymethyl)-1-benzothiophene?
The InChIKey is NZOBKBHJPSYXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrOS/c17-16-13-8-4-5-9-14(13)19-15(16)11-18-10-12-6-2-1-3-7-12/h1-9H,10-11H2.
What are the key properties of 3-bromo-2-(phenylmethoxymethyl)-1-benzothiophene?
3-bromo-2-(phenylmethoxymethyl)-1-benzothiophene has a molecular weight of 333.25 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(phenylmethoxymethyl)-1-benzothiophene is sourced from PubChem (CID 58591568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).