1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-ol

C14H19BrO4S — CID 115830884

IUPAC1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-ol
SMILESCC(C)(C(O)Cc1cc(Br)cc2c1OCC2)S(C)(=O)=O
InChIInChI=1S/C14H19BrO4S/c1-14(2,20(3,17)18)12(16)8-10-7-11(15)6-9-4-5-19-13(9)10/h6-7,12,16H,4-5,8H2,1-3H3
InChIKeyYKCFYKOCCYWPBH-UHFFFAOYSA-N
MW363.27 g/mol
LogP2.11
Rot. Bonds4

About 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-ol

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-ol (PubChem CID 115830884) has the molecular formula C14H19BrO4S and a molecular weight of 363.27 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-ol.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-ol
PubChem CID115830884
Molecular FormulaC14H19BrO4S
Molecular Weight363.27 g/mol
Exact Mass362.02
IUPAC Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-ol
SMILESCC(C)(C(O)Cc1cc(Br)cc2c1OCC2)S(C)(=O)=O
InChIInChI=1S/C14H19BrO4S/c1-14(2,20(3,17)18)12(16)8-10-7-11(15)6-9-4-5-19-13(9)10/h6-7,12,16H,4-5,8H2,1-3H3
InChIKeyYKCFYKOCCYWPBH-UHFFFAOYSA-N
XLogP2.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-amine
CID 105031668
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethylpentane-2,3-diol
CID 103449362
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylbutan-2-amine
CID 113403543
ethyl 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxypropanoate
CID 113403461
5-bromo-7-[2-(1-chloroethyl)-3-methylbutyl]-2,3-dihydro-1-benzofuran
CID 113403617
[1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4,5,5-trimethylhexan-2-yl]hydrazine
CID 105332536
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one
CID 115796917
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-[(2-methylpropan-2-yl)oxy]propan-2-amine
CID 105178502
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2,6-dimethyl-4-pyridinyl)ethanol
CID 107502934
1-(3-bromo-5-chlorophenyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanol
CID 107947763
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(5-bromo-2-methylphenyl)ethanol
CID 115830873
[1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-yl]hydrazine
CID 105332467

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-ol?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-ol (CID 115830884) is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-ol.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-ol?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-ol is CC(C)(C(O)Cc1cc(Br)cc2c1OCC2)S(C)(=O)=O.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-ol?
The InChIKey is YKCFYKOCCYWPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO4S/c1-14(2,20(3,17)18)12(16)8-10-7-11(15)6-9-4-5-19-13(9)10/h6-7,12,16H,4-5,8H2,1-3H3.
What are the key properties of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-ol?
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-ol has a molecular weight of 363.27 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-ol is sourced from PubChem (CID 115830884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).