[2-bromo-3-(bromomethyl)-1-benzothiophen-6-yl]methanol

C10H8Br2OS — CID 130820854

IUPAC[2-bromo-3-(bromomethyl)-1-benzothiophen-6-yl]methanol
SMILESOCc1ccc2c(CBr)c(Br)sc2c1
InChIInChI=1S/C10H8Br2OS/c11-4-8-7-2-1-6(5-13)3-9(7)14-10(8)12/h1-3,13H,4-5H2
InChIKeyAMDUVNXAVOCNEF-UHFFFAOYSA-N
MW336.05 g/mol
LogP4.05
Rot. Bonds2

About [2-bromo-3-(bromomethyl)-1-benzothiophen-6-yl]methanol

[2-bromo-3-(bromomethyl)-1-benzothiophen-6-yl]methanol (PubChem CID 130820854) has the molecular formula C10H8Br2OS and a molecular weight of 336.05 g/mol. Its IUPAC name is [2-bromo-3-(bromomethyl)-1-benzothiophen-6-yl]methanol.

Molecular Properties

Compound Name[2-bromo-3-(bromomethyl)-1-benzothiophen-6-yl]methanol
PubChem CID130820854
Molecular FormulaC10H8Br2OS
Molecular Weight336.05 g/mol
Exact Mass333.87
IUPAC Name[2-bromo-3-(bromomethyl)-1-benzothiophen-6-yl]methanol
SMILESOCc1ccc2c(CBr)c(Br)sc2c1
InChIInChI=1S/C10H8Br2OS/c11-4-8-7-2-1-6(5-13)3-9(7)14-10(8)12/h1-3,13H,4-5H2
InChIKeyAMDUVNXAVOCNEF-UHFFFAOYSA-N
XLogP4.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.05
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-3-(bromomethyl)-1-benzothiophen-6-yl]methanol?
The IUPAC name of [2-bromo-3-(bromomethyl)-1-benzothiophen-6-yl]methanol (CID 130820854) is [2-bromo-3-(bromomethyl)-1-benzothiophen-6-yl]methanol.
What is the SMILES notation for [2-bromo-3-(bromomethyl)-1-benzothiophen-6-yl]methanol?
The canonical SMILES for [2-bromo-3-(bromomethyl)-1-benzothiophen-6-yl]methanol is OCc1ccc2c(CBr)c(Br)sc2c1.
What is the InChIKey of [2-bromo-3-(bromomethyl)-1-benzothiophen-6-yl]methanol?
The InChIKey is AMDUVNXAVOCNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2OS/c11-4-8-7-2-1-6(5-13)3-9(7)14-10(8)12/h1-3,13H,4-5H2.
What are the key properties of [2-bromo-3-(bromomethyl)-1-benzothiophen-6-yl]methanol?
[2-bromo-3-(bromomethyl)-1-benzothiophen-6-yl]methanol has a molecular weight of 336.05 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-3-(bromomethyl)-1-benzothiophen-6-yl]methanol is sourced from PubChem (CID 130820854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).