1-(5-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol

C13H16O4S — CID 115836378

IUPAC1-(5-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol
SMILESCc1ccc2oc(C(O)C(C)S(C)(=O)=O)cc2c1
InChIInChI=1S/C13H16O4S/c1-8-4-5-11-10(6-8)7-12(17-11)13(14)9(2)18(3,15)16/h4-7,9,13-14H,1-3H3
InChIKeyJWPPWZNAEPIWOU-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.21
Rot. Bonds3

About 1-(5-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol

1-(5-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol (PubChem CID 115836378) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 1-(5-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol.

Molecular Properties

Compound Name1-(5-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol
PubChem CID115836378
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name1-(5-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol
SMILESCc1ccc2oc(C(O)C(C)S(C)(=O)=O)cc2c1
InChIInChI=1S/C13H16O4S/c1-8-4-5-11-10(6-8)7-12(17-11)13(14)9(2)18(3,15)16/h4-7,9,13-14H,1-3H3
InChIKeyJWPPWZNAEPIWOU-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

1-(7-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol
CID 115836472
2-hydroxy-2-(5-methyl-1-benzofuran-2-yl)acetaldehyde
CID 114724114
N,2-dimethyl-1-(5-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-amine
CID 105045248
2-(3,5-dimethylphenyl)-1-(5-methyl-1-benzofuran-2-yl)ethanol
CID 114726442
3-methyl-1-(5-methyl-1-benzofuran-2-yl)but-2-en-1-ol
CID 105110231
(2,6-dimethylphenyl)-(5-methyl-1-benzofuran-2-yl)methanol
CID 114724628
1-(5-methyl-1-benzofuran-2-yl)-2-(2-methylpropylamino)ethanol
CID 114735119
1-(5-methyl-1-benzofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanol
CID 114726614
5-methyl-2-[(5-methyl-1-benzofuran-2-yl)diselanyl]-1-benzofuran
CID 12031580
1-(5-methyl-1-benzofuran-2-yl)propan-1-amine
CID 65440376
ethyl 3-methyl-2-(5-methyl-1-benzofuran-2-yl)butanoate
CID 114732654
2-(dimethylamino)-2-methyl-1-(5-methyl-1-benzofuran-2-yl)propan-1-ol
CID 114726820

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol?
The IUPAC name of 1-(5-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol (CID 115836378) is 1-(5-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol.
What is the SMILES notation for 1-(5-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol?
The canonical SMILES for 1-(5-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol is Cc1ccc2oc(C(O)C(C)S(C)(=O)=O)cc2c1.
What is the InChIKey of 1-(5-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol?
The InChIKey is JWPPWZNAEPIWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-8-4-5-11-10(6-8)7-12(17-11)13(14)9(2)18(3,15)16/h4-7,9,13-14H,1-3H3.
What are the key properties of 1-(5-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol?
1-(5-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-(5-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol is sourced from PubChem (CID 115836378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).