(7-bromo-1-benzothiophen-3-yl)-(2-iodophenyl)methanol

C15H10BrIOS — CID 81153133

IUPAC(7-bromo-1-benzothiophen-3-yl)-(2-iodophenyl)methanol
SMILESOC(c1ccccc1I)c1csc2c(Br)cccc12
InChIInChI=1S/C15H10BrIOS/c16-12-6-3-5-9-11(8-19-15(9)12)14(18)10-4-1-2-7-13(10)17/h1-8,14,18H
InChIKeyLUFJRKYQOPYVQY-UHFFFAOYSA-N
MW445.12 g/mol
LogP5.35
Rot. Bonds2

About (7-bromo-1-benzothiophen-3-yl)-(2-iodophenyl)methanol

(7-bromo-1-benzothiophen-3-yl)-(2-iodophenyl)methanol (PubChem CID 81153133) has the molecular formula C15H10BrIOS and a molecular weight of 445.12 g/mol. Its IUPAC name is (7-bromo-1-benzothiophen-3-yl)-(2-iodophenyl)methanol.

Molecular Properties

Compound Name(7-bromo-1-benzothiophen-3-yl)-(2-iodophenyl)methanol
PubChem CID81153133
Molecular FormulaC15H10BrIOS
Molecular Weight445.12 g/mol
Exact Mass443.87
IUPAC Name(7-bromo-1-benzothiophen-3-yl)-(2-iodophenyl)methanol
SMILESOC(c1ccccc1I)c1csc2c(Br)cccc12
InChIInChI=1S/C15H10BrIOS/c16-12-6-3-5-9-11(8-19-15(9)12)14(18)10-4-1-2-7-13(10)17/h1-8,14,18H
InChIKeyLUFJRKYQOPYVQY-UHFFFAOYSA-N
XLogP5.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.12
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-bromo-1-benzothiophen-3-yl)-(2-iodophenyl)methanol?
The IUPAC name of (7-bromo-1-benzothiophen-3-yl)-(2-iodophenyl)methanol (CID 81153133) is (7-bromo-1-benzothiophen-3-yl)-(2-iodophenyl)methanol.
What is the SMILES notation for (7-bromo-1-benzothiophen-3-yl)-(2-iodophenyl)methanol?
The canonical SMILES for (7-bromo-1-benzothiophen-3-yl)-(2-iodophenyl)methanol is OC(c1ccccc1I)c1csc2c(Br)cccc12.
What is the InChIKey of (7-bromo-1-benzothiophen-3-yl)-(2-iodophenyl)methanol?
The InChIKey is LUFJRKYQOPYVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrIOS/c16-12-6-3-5-9-11(8-19-15(9)12)14(18)10-4-1-2-7-13(10)17/h1-8,14,18H.
What are the key properties of (7-bromo-1-benzothiophen-3-yl)-(2-iodophenyl)methanol?
(7-bromo-1-benzothiophen-3-yl)-(2-iodophenyl)methanol has a molecular weight of 445.12 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-1-benzothiophen-3-yl)-(2-iodophenyl)methanol is sourced from PubChem (CID 81153133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).