1-(7-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol

C13H16O4S — CID 115836472

IUPAC1-(7-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol
SMILESCc1cccc2cc(C(O)C(C)S(C)(=O)=O)oc12
InChIInChI=1S/C13H16O4S/c1-8-5-4-6-10-7-11(17-13(8)10)12(14)9(2)18(3,15)16/h4-7,9,12,14H,1-3H3
InChIKeyLQQCYEZZCUYQAT-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.21
Rot. Bonds3

About 1-(7-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol

1-(7-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol (PubChem CID 115836472) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 1-(7-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol.

Molecular Properties

Compound Name1-(7-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol
PubChem CID115836472
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name1-(7-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol
SMILESCc1cccc2cc(C(O)C(C)S(C)(=O)=O)oc12
InChIInChI=1S/C13H16O4S/c1-8-5-4-6-10-7-11(17-13(8)10)12(14)9(2)18(3,15)16/h4-7,9,12,14H,1-3H3
InChIKeyLQQCYEZZCUYQAT-UHFFFAOYSA-N
XLogP2.21
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,3,3-trifluoro-1-(7-methyl-1-benzofuran-2-yl)-2-(trifluoromethyl)propan-1-ol
CID 103312648
1-(5-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol
CID 115836378
1-benzofuran-2-yl-(7-methyl-1-benzofuran-2-yl)methanol
CID 114723563
(3,5-dimethylphenyl)-(7-methyl-1-benzofuran-2-yl)methanol
CID 114723638
(7-methyl-1-benzofuran-2-yl)-(2,4,5-trimethylfuran-3-yl)methanol
CID 115836437
(1S)-1-(7-methyl-1-benzofuran-2-yl)-2-nitroethanol
CID 132500627
1-(7-methyl-1-benzofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanol
CID 114726617
(7-methyl-1-benzofuran-2-yl)-(2-methyl-3-pyridinyl)methanol
CID 105129303
3,5,5-trimethyl-1-(7-methyl-1-benzofuran-2-yl)hexan-1-ol
CID 115836469
2-(7-methyl-1-benzofuran-2-yl)butanoic acid
CID 82614755
N-[1-(7-methyl-1-benzofuran-2-yl)-2-methylsulfonylethyl]propan-1-amine
CID 105045409
2-amino-1-(7-methyl-1-benzofuran-2-yl)-4-methylsulfonylbutan-1-one
CID 114736219

Frequently Asked Questions

What is the IUPAC name of 1-(7-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol?
The IUPAC name of 1-(7-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol (CID 115836472) is 1-(7-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol.
What is the SMILES notation for 1-(7-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol?
The canonical SMILES for 1-(7-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol is Cc1cccc2cc(C(O)C(C)S(C)(=O)=O)oc12.
What is the InChIKey of 1-(7-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol?
The InChIKey is LQQCYEZZCUYQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-8-5-4-6-10-7-11(17-13(8)10)12(14)9(2)18(3,15)16/h4-7,9,12,14H,1-3H3.
What are the key properties of 1-(7-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol?
1-(7-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol has a molecular weight of 268.33 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol is sourced from PubChem (CID 115836472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).