(5-bromo-4-methylthiophen-2-yl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanol

C16H17BrO2S — CID 79996565

IUPAC(5-bromo-4-methylthiophen-2-yl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanol
SMILESCc1cc(C(O)c2ccc3c(c2)CC(C)(C)O3)sc1Br
InChIInChI=1S/C16H17BrO2S/c1-9-6-13(20-15(9)17)14(18)10-4-5-12-11(7-10)8-16(2,3)19-12/h4-7,14,18H,8H2,1-3H3
InChIKeyHWOFXXGIIJYEED-UHFFFAOYSA-N
MW353.28 g/mol
LogP4.61
Rot. Bonds2

About (5-bromo-4-methylthiophen-2-yl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanol

(5-bromo-4-methylthiophen-2-yl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanol (PubChem CID 79996565) has the molecular formula C16H17BrO2S and a molecular weight of 353.28 g/mol. Its IUPAC name is (5-bromo-4-methylthiophen-2-yl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanol.

Molecular Properties

Compound Name(5-bromo-4-methylthiophen-2-yl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanol
PubChem CID79996565
Molecular FormulaC16H17BrO2S
Molecular Weight353.28 g/mol
Exact Mass352.01
IUPAC Name(5-bromo-4-methylthiophen-2-yl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanol
SMILESCc1cc(C(O)c2ccc3c(c2)CC(C)(C)O3)sc1Br
InChIInChI=1S/C16H17BrO2S/c1-9-6-13(20-15(9)17)14(18)10-4-5-12-11(7-10)8-16(2,3)19-12/h4-7,14,18H,8H2,1-3H3
InChIKeyHWOFXXGIIJYEED-UHFFFAOYSA-N
XLogP4.61
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.28
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,2-dimethyl-3H-1-benzofuran-5-yl)-(3-fluoro-4-methylphenyl)methanol
CID 62325437
(2-bromofuran-3-yl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanol
CID 106855386
(2,2-dimethyl-3H-1-benzofuran-5-yl)-(5-iodothiophen-3-yl)methanol
CID 79683741
(5-bromo-2-chlorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanol
CID 63427339
(5-bromo-4-methylthiophen-2-yl)-(4-phenylphenyl)methanol
CID 79998991
(2,2-dimethyl-3H-1-benzofuran-5-yl)-(2-iodophenyl)methanol
CID 62326718
(2,3-difluorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanol
CID 62660576
(5-bromo-4-methylthiophen-2-yl)-(3-methylphenyl)methanol
CID 79991362
5-(1-bromo-2-methylpropyl)-2,2-dimethyl-3H-1-benzofuran
CID 63447752
cyclopentyl-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanol
CID 55061675
5-[(5-bromo-4-methylthiophen-2-yl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one
CID 79999176
(2,2-dimethyl-3H-1-benzofuran-5-yl)-(oxolan-3-yl)methanol
CID 62325620

Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-methylthiophen-2-yl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanol?
The IUPAC name of (5-bromo-4-methylthiophen-2-yl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanol (CID 79996565) is (5-bromo-4-methylthiophen-2-yl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanol.
What is the SMILES notation for (5-bromo-4-methylthiophen-2-yl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanol?
The canonical SMILES for (5-bromo-4-methylthiophen-2-yl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanol is Cc1cc(C(O)c2ccc3c(c2)CC(C)(C)O3)sc1Br.
What is the InChIKey of (5-bromo-4-methylthiophen-2-yl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanol?
The InChIKey is HWOFXXGIIJYEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO2S/c1-9-6-13(20-15(9)17)14(18)10-4-5-12-11(7-10)8-16(2,3)19-12/h4-7,14,18H,8H2,1-3H3.
What are the key properties of (5-bromo-4-methylthiophen-2-yl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanol?
(5-bromo-4-methylthiophen-2-yl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanol has a molecular weight of 353.28 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-methylthiophen-2-yl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanol is sourced from PubChem (CID 79996565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).