[2-bromo-4-(chloromethyl)-1-benzothiophen-3-yl]methanol

C10H8BrClOS — CID 131033753

IUPAC[2-bromo-4-(chloromethyl)-1-benzothiophen-3-yl]methanol
SMILESOCc1c(Br)sc2cccc(CCl)c12
InChIInChI=1S/C10H8BrClOS/c11-10-7(5-13)9-6(4-12)2-1-3-8(9)14-10/h1-3,13H,4-5H2
InChIKeyLGCASQHACSGGJS-UHFFFAOYSA-N
MW291.60 g/mol
LogP3.89
Rot. Bonds2

About [2-bromo-4-(chloromethyl)-1-benzothiophen-3-yl]methanol

[2-bromo-4-(chloromethyl)-1-benzothiophen-3-yl]methanol (PubChem CID 131033753) has the molecular formula C10H8BrClOS and a molecular weight of 291.60 g/mol. Its IUPAC name is [2-bromo-4-(chloromethyl)-1-benzothiophen-3-yl]methanol.

Molecular Properties

Compound Name[2-bromo-4-(chloromethyl)-1-benzothiophen-3-yl]methanol
PubChem CID131033753
Molecular FormulaC10H8BrClOS
Molecular Weight291.60 g/mol
Exact Mass289.92
IUPAC Name[2-bromo-4-(chloromethyl)-1-benzothiophen-3-yl]methanol
SMILESOCc1c(Br)sc2cccc(CCl)c12
InChIInChI=1S/C10H8BrClOS/c11-10-7(5-13)9-6(4-12)2-1-3-8(9)14-10/h1-3,13H,4-5H2
InChIKeyLGCASQHACSGGJS-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
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-4-(chloromethyl)-1-benzothiophen-3-yl]methanol?
The IUPAC name of [2-bromo-4-(chloromethyl)-1-benzothiophen-3-yl]methanol (CID 131033753) is [2-bromo-4-(chloromethyl)-1-benzothiophen-3-yl]methanol.
What is the SMILES notation for [2-bromo-4-(chloromethyl)-1-benzothiophen-3-yl]methanol?
The canonical SMILES for [2-bromo-4-(chloromethyl)-1-benzothiophen-3-yl]methanol is OCc1c(Br)sc2cccc(CCl)c12.
What is the InChIKey of [2-bromo-4-(chloromethyl)-1-benzothiophen-3-yl]methanol?
The InChIKey is LGCASQHACSGGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClOS/c11-10-7(5-13)9-6(4-12)2-1-3-8(9)14-10/h1-3,13H,4-5H2.
What are the key properties of [2-bromo-4-(chloromethyl)-1-benzothiophen-3-yl]methanol?
[2-bromo-4-(chloromethyl)-1-benzothiophen-3-yl]methanol has a molecular weight of 291.60 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-(chloromethyl)-1-benzothiophen-3-yl]methanol is sourced from PubChem (CID 131033753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).