[3-(bromomethyl)-4-chloro-1-benzothiophen-6-yl]methanol

C10H8BrClOS — CID 131014350

IUPAC[3-(bromomethyl)-4-chloro-1-benzothiophen-6-yl]methanol
SMILESOCc1cc(Cl)c2c(CBr)csc2c1
InChIInChI=1S/C10H8BrClOS/c11-3-7-5-14-9-2-6(4-13)1-8(12)10(7)9/h1-2,5,13H,3-4H2
InChIKeyVBENLBMJLFWIRO-UHFFFAOYSA-N
MW291.60 g/mol
LogP3.94
Rot. Bonds2

About [3-(bromomethyl)-4-chloro-1-benzothiophen-6-yl]methanol

[3-(bromomethyl)-4-chloro-1-benzothiophen-6-yl]methanol (PubChem CID 131014350) has the molecular formula C10H8BrClOS and a molecular weight of 291.60 g/mol. Its IUPAC name is [3-(bromomethyl)-4-chloro-1-benzothiophen-6-yl]methanol.

Molecular Properties

Compound Name[3-(bromomethyl)-4-chloro-1-benzothiophen-6-yl]methanol
PubChem CID131014350
Molecular FormulaC10H8BrClOS
Molecular Weight291.60 g/mol
Exact Mass289.92
IUPAC Name[3-(bromomethyl)-4-chloro-1-benzothiophen-6-yl]methanol
SMILESOCc1cc(Cl)c2c(CBr)csc2c1
InChIInChI=1S/C10H8BrClOS/c11-3-7-5-14-9-2-6(4-13)1-8(12)10(7)9/h1-2,5,13H,3-4H2
InChIKeyVBENLBMJLFWIRO-UHFFFAOYSA-N
XLogP3.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.60
LogP ≤ 53.94
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
4-(bromomethyl)-3-chloro-1-benzothiophen-6-amine
CID 130878499
(4-bromo-3-methyl-1-benzothiophen-6-yl)methanol
CID 130839310
4-(bromomethyl)-6-chloro-1-benzothiophen-3-ol
CID 131031214
3-(bromomethyl)-6-ethyl-4-iodo-1-benzothiophene
CID 131123886
4-bromo-3-(bromomethyl)-1-benzothiophen-6-ol
CID 131145133
6-bromo-4-chloro-3-ethyl-1-benzothiophene
CID 131119385
4-bromo-3-(bromomethyl)-6-methyl-1-benzothiophene
CID 130865317
3-(bromomethyl)-4,7-dichloro-1-benzothiophene
CID 91881957
(3,4,5-trichlorophenyl)methanol
CID 23424143
(3-iodo-4-methoxy-1-benzothiophen-6-yl)methanol
CID 130985890
3-(bromomethyl)-4-chloro-5-fluoro-1-benzothiophene
CID 131075995

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)-4-chloro-1-benzothiophen-6-yl]methanol?
The IUPAC name of [3-(bromomethyl)-4-chloro-1-benzothiophen-6-yl]methanol (CID 131014350) is [3-(bromomethyl)-4-chloro-1-benzothiophen-6-yl]methanol.
What is the SMILES notation for [3-(bromomethyl)-4-chloro-1-benzothiophen-6-yl]methanol?
The canonical SMILES for [3-(bromomethyl)-4-chloro-1-benzothiophen-6-yl]methanol is OCc1cc(Cl)c2c(CBr)csc2c1.
What is the InChIKey of [3-(bromomethyl)-4-chloro-1-benzothiophen-6-yl]methanol?
The InChIKey is VBENLBMJLFWIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClOS/c11-3-7-5-14-9-2-6(4-13)1-8(12)10(7)9/h1-2,5,13H,3-4H2.
What are the key properties of [3-(bromomethyl)-4-chloro-1-benzothiophen-6-yl]methanol?
[3-(bromomethyl)-4-chloro-1-benzothiophen-6-yl]methanol has a molecular weight of 291.60 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)-4-chloro-1-benzothiophen-6-yl]methanol is sourced from PubChem (CID 131014350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).