[2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylimidazol-4-yl]methanol

C14H15BrN2O2S — CID 66362374

IUPAC[2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylimidazol-4-yl]methanol
SMILESCn1c(CO)cnc1SCC1Cc2cc(Br)ccc2O1
InChIInChI=1S/C14H15BrN2O2S/c1-17-11(7-18)6-16-14(17)20-8-12-5-9-4-10(15)2-3-13(9)19-12/h2-4,6,12,18H,5,7-8H2,1H3
InChIKeyFJPQJXGHXIXBKD-UHFFFAOYSA-N
MW355.26 g/mol
LogP2.77
Rot. Bonds4

About [2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylimidazol-4-yl]methanol

[2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylimidazol-4-yl]methanol (PubChem CID 66362374) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is [2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylimidazol-4-yl]methanol.

Molecular Properties

Compound Name[2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylimidazol-4-yl]methanol
PubChem CID66362374
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Name[2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylimidazol-4-yl]methanol
SMILESCn1c(CO)cnc1SCC1Cc2cc(Br)ccc2O1
InChIInChI=1S/C14H15BrN2O2S/c1-17-11(7-18)6-16-14(17)20-8-12-5-9-4-10(15)2-3-13(9)19-12/h2-4,6,12,18H,5,7-8H2,1H3
InChIKeyFJPQJXGHXIXBKD-UHFFFAOYSA-N
XLogP2.77
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylimidazol-4-yl]methanol?
The IUPAC name of [2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylimidazol-4-yl]methanol (CID 66362374) is [2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylimidazol-4-yl]methanol.
What is the SMILES notation for [2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylimidazol-4-yl]methanol?
The canonical SMILES for [2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylimidazol-4-yl]methanol is Cn1c(CO)cnc1SCC1Cc2cc(Br)ccc2O1.
What is the InChIKey of [2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylimidazol-4-yl]methanol?
The InChIKey is FJPQJXGHXIXBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c1-17-11(7-18)6-16-14(17)20-8-12-5-9-4-10(15)2-3-13(9)19-12/h2-4,6,12,18H,5,7-8H2,1H3.
What are the key properties of [2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylimidazol-4-yl]methanol?
[2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylimidazol-4-yl]methanol has a molecular weight of 355.26 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylimidazol-4-yl]methanol is sourced from PubChem (CID 66362374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).