[4-bromo-5-(bromomethyl)-1-benzothiophen-3-yl]methanol

C10H8Br2OS — CID 130885352

IUPAC[4-bromo-5-(bromomethyl)-1-benzothiophen-3-yl]methanol
SMILESOCc1csc2ccc(CBr)c(Br)c12
InChIInChI=1S/C10H8Br2OS/c11-3-6-1-2-8-9(10(6)12)7(4-13)5-14-8/h1-2,5,13H,3-4H2
InChIKeyVHCHGFZCKJBGGF-UHFFFAOYSA-N
MW336.05 g/mol
LogP4.05
Rot. Bonds2

About [4-bromo-5-(bromomethyl)-1-benzothiophen-3-yl]methanol

[4-bromo-5-(bromomethyl)-1-benzothiophen-3-yl]methanol (PubChem CID 130885352) has the molecular formula C10H8Br2OS and a molecular weight of 336.05 g/mol. Its IUPAC name is [4-bromo-5-(bromomethyl)-1-benzothiophen-3-yl]methanol.

Molecular Properties

Compound Name[4-bromo-5-(bromomethyl)-1-benzothiophen-3-yl]methanol
PubChem CID130885352
Molecular FormulaC10H8Br2OS
Molecular Weight336.05 g/mol
Exact Mass333.87
IUPAC Name[4-bromo-5-(bromomethyl)-1-benzothiophen-3-yl]methanol
SMILESOCc1csc2ccc(CBr)c(Br)c12
InChIInChI=1S/C10H8Br2OS/c11-3-6-1-2-8-9(10(6)12)7(4-13)5-14-8/h1-2,5,13H,3-4H2
InChIKeyVHCHGFZCKJBGGF-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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Related Compounds

3-(bromomethyl)-5-chloro-1-benzothiophen-4-ol
CID 130792713
5-bromo-3-(bromomethyl)-4-iodo-1-benzothiophene
CID 130901201
[5-chloro-4-(chloromethyl)-1-benzothiophen-3-yl]methanol
CID 131123869
3-(bromomethyl)-5-ethyl-1-benzothiophen-4-amine
CID 130826444
(4-fluoro-1-benzothiophen-3-yl)methanol
CID 117119260
5-bromo-3-(bromomethyl)-1-benzothiophene-4-carbaldehyde
CID 130969989
[4-(aminomethyl)-1-benzothiophen-3-yl]methanol
CID 117170804
3-(hydroxymethyl)-4-methyl-1-benzothiophene-5-carbonitrile
CID 131014385
3-(bromomethyl)-4-chloro-5-fluoro-1-benzothiophene
CID 131075995
3-(hydroxymethyl)-1-benzothiophene-4-carboxylic acid
CID 117171039
[3-(bromomethyl)-4-chloro-1-benzothiophen-6-yl]methanol
CID 131014350
4-bromo-3-(bromomethyl)-1-benzothiophen-6-ol
CID 131145133

Frequently Asked Questions

What is the IUPAC name of [4-bromo-5-(bromomethyl)-1-benzothiophen-3-yl]methanol?
The IUPAC name of [4-bromo-5-(bromomethyl)-1-benzothiophen-3-yl]methanol (CID 130885352) is [4-bromo-5-(bromomethyl)-1-benzothiophen-3-yl]methanol.
What is the SMILES notation for [4-bromo-5-(bromomethyl)-1-benzothiophen-3-yl]methanol?
The canonical SMILES for [4-bromo-5-(bromomethyl)-1-benzothiophen-3-yl]methanol is OCc1csc2ccc(CBr)c(Br)c12.
What is the InChIKey of [4-bromo-5-(bromomethyl)-1-benzothiophen-3-yl]methanol?
The InChIKey is VHCHGFZCKJBGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2OS/c11-3-6-1-2-8-9(10(6)12)7(4-13)5-14-8/h1-2,5,13H,3-4H2.
What are the key properties of [4-bromo-5-(bromomethyl)-1-benzothiophen-3-yl]methanol?
[4-bromo-5-(bromomethyl)-1-benzothiophen-3-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 [4-bromo-5-(bromomethyl)-1-benzothiophen-3-yl]methanol is sourced from PubChem (CID 130885352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).