(3-bromothiophen-2-yl)-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)methanol

C13H10BrIO2S — CID 114279846

IUPAC(3-bromothiophen-2-yl)-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)methanol
SMILESOC(c1cc(I)cc2c1OCC2)c1sccc1Br
InChIInChI=1S/C13H10BrIO2S/c14-10-2-4-18-13(10)11(16)9-6-8(15)5-7-1-3-17-12(7)9/h2,4-6,11,16H,1,3H2
InChIKeyKBIHBWFJMMOHIV-UHFFFAOYSA-N
MW437.10 g/mol
LogP4.13
Rot. Bonds2

About (3-bromothiophen-2-yl)-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)methanol

(3-bromothiophen-2-yl)-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)methanol (PubChem CID 114279846) has the molecular formula C13H10BrIO2S and a molecular weight of 437.10 g/mol. Its IUPAC name is (3-bromothiophen-2-yl)-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)methanol.

Molecular Properties

Compound Name(3-bromothiophen-2-yl)-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)methanol
PubChem CID114279846
Molecular FormulaC13H10BrIO2S
Molecular Weight437.10 g/mol
Exact Mass435.86
IUPAC Name(3-bromothiophen-2-yl)-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)methanol
SMILESOC(c1cc(I)cc2c1OCC2)c1sccc1Br
InChIInChI=1S/C13H10BrIO2S/c14-10-2-4-18-13(10)11(16)9-6-8(15)5-7-1-3-17-12(7)9/h2,4-6,11,16H,1,3H2
InChIKeyKBIHBWFJMMOHIV-UHFFFAOYSA-N
XLogP4.13
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.10
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-7-[bromo-(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 104543607
N-[(3-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine
CID 104545637
(3-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 55238404
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(3,5-dibromophenyl)methanol
CID 107980780
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-bromo-2-methylphenyl)methanol
CID 104543001
(5-iodo-2,3-dihydro-1-benzofuran-7-yl)-phenylmethanamine
CID 114279709
7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-5-iodo-2,3-dihydro-1-benzofuran
CID 114279880
(2-bromo-4-fluorophenyl)-(3-bromothiophen-2-yl)methanol
CID 80535969
7-[chloro-(4-methylphenyl)methyl]-5-iodo-2,3-dihydro-1-benzofuran
CID 114279867
(3-bromothiophen-2-yl)-(2,4-difluoro-5-methylphenyl)methanol
CID 79730854
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(3-ethylthiophen-2-yl)methanamine
CID 104541518
(4-bromo-2-fluorophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanol
CID 104543168

Frequently Asked Questions

What is the IUPAC name of (3-bromothiophen-2-yl)-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)methanol?
The IUPAC name of (3-bromothiophen-2-yl)-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)methanol (CID 114279846) is (3-bromothiophen-2-yl)-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)methanol.
What is the SMILES notation for (3-bromothiophen-2-yl)-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)methanol?
The canonical SMILES for (3-bromothiophen-2-yl)-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)methanol is OC(c1cc(I)cc2c1OCC2)c1sccc1Br.
What is the InChIKey of (3-bromothiophen-2-yl)-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)methanol?
The InChIKey is KBIHBWFJMMOHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrIO2S/c14-10-2-4-18-13(10)11(16)9-6-8(15)5-7-1-3-17-12(7)9/h2,4-6,11,16H,1,3H2.
What are the key properties of (3-bromothiophen-2-yl)-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)methanol?
(3-bromothiophen-2-yl)-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)methanol has a molecular weight of 437.10 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromothiophen-2-yl)-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)methanol is sourced from PubChem (CID 114279846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).