(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(2-methylsulfanylphenyl)methanol

C16H15BrO2S — CID 104542861

IUPAC(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(2-methylsulfanylphenyl)methanol
SMILESCSc1ccccc1C(O)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C16H15BrO2S/c1-20-14-5-3-2-4-12(14)15(18)13-9-11(17)8-10-6-7-19-16(10)13/h2-5,8-9,15,18H,6-7H2,1H3
InChIKeyZKKQAMVVRMZSPN-UHFFFAOYSA-N
MW351.27 g/mol
LogP4.19
Rot. Bonds3

About (5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(2-methylsulfanylphenyl)methanol

(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(2-methylsulfanylphenyl)methanol (PubChem CID 104542861) has the molecular formula C16H15BrO2S and a molecular weight of 351.27 g/mol. Its IUPAC name is (5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(2-methylsulfanylphenyl)methanol.

Molecular Properties

Compound Name(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(2-methylsulfanylphenyl)methanol
PubChem CID104542861
Molecular FormulaC16H15BrO2S
Molecular Weight351.27 g/mol
Exact Mass350.00
IUPAC Name(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(2-methylsulfanylphenyl)methanol
SMILESCSc1ccccc1C(O)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C16H15BrO2S/c1-20-14-5-3-2-4-12(14)15(18)13-9-11(17)8-10-6-7-19-16(10)13/h2-5,8-9,15,18H,6-7H2,1H3
InChIKeyZKKQAMVVRMZSPN-UHFFFAOYSA-N
XLogP4.19
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(2-methylphenyl)methanol
CID 104542859
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(2-ethoxyphenyl)methanol
CID 104542962
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(2-methylfuran-3-yl)methanol
CID 104542917
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-bromo-2-methylphenyl)methanol
CID 104543001
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(3,5-dibromophenyl)methanol
CID 107980780
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(4-ethoxy-2-fluorophenyl)methanol
CID 141414346
5-bromo-7-propan-2-yl-2,3-dihydro-1-benzofuran
CID 59446392
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-ethylfuran-2-yl)methanol
CID 104542868
(1R)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)propan-1-ol
CID 104545355
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(3,5-dichlorophenyl)methanol
CID 104543049
5-bromo-7-[chloro-(2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543301
(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(2-fluorophenyl)methanol
CID 104543259

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(2-methylsulfanylphenyl)methanol?
The IUPAC name of (5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(2-methylsulfanylphenyl)methanol (CID 104542861) is (5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(2-methylsulfanylphenyl)methanol.
What is the SMILES notation for (5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(2-methylsulfanylphenyl)methanol?
The canonical SMILES for (5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(2-methylsulfanylphenyl)methanol is CSc1ccccc1C(O)c1cc(Br)cc2c1OCC2.
What is the InChIKey of (5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(2-methylsulfanylphenyl)methanol?
The InChIKey is ZKKQAMVVRMZSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO2S/c1-20-14-5-3-2-4-12(14)15(18)13-9-11(17)8-10-6-7-19-16(10)13/h2-5,8-9,15,18H,6-7H2,1H3.
What are the key properties of (5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(2-methylsulfanylphenyl)methanol?
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(2-methylsulfanylphenyl)methanol has a molecular weight of 351.27 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(2-methylsulfanylphenyl)methanol is sourced from PubChem (CID 104542861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).