3-[(2,2-dimethyl-3H-1-benzofuran-3-yl)methylsulfonyl]pyridine

C16H17NO3S — CID 162415183

IUPAC3-[(2,2-dimethyl-3H-1-benzofuran-3-yl)methylsulfonyl]pyridine
SMILESCC1(C)Oc2ccccc2C1CS(=O)(=O)c1cccnc1
InChIInChI=1S/C16H17NO3S/c1-16(2)14(13-7-3-4-8-15(13)20-16)11-21(18,19)12-6-5-9-17-10-12/h3-10,14H,11H2,1-2H3
InChIKeyWYVYIYXBIQQFBA-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.81
Rot. Bonds3

About 3-[(2,2-dimethyl-3H-1-benzofuran-3-yl)methylsulfonyl]pyridine

3-[(2,2-dimethyl-3H-1-benzofuran-3-yl)methylsulfonyl]pyridine (PubChem CID 162415183) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-3H-1-benzofuran-3-yl)methylsulfonyl]pyridine.

Molecular Properties

Compound Name3-[(2,2-dimethyl-3H-1-benzofuran-3-yl)methylsulfonyl]pyridine
PubChem CID162415183
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name3-[(2,2-dimethyl-3H-1-benzofuran-3-yl)methylsulfonyl]pyridine
SMILESCC1(C)Oc2ccccc2C1CS(=O)(=O)c1cccnc1
InChIInChI=1S/C16H17NO3S/c1-16(2)14(13-7-3-4-8-15(13)20-16)11-21(18,19)12-6-5-9-17-10-12/h3-10,14H,11H2,1-2H3
InChIKeyWYVYIYXBIQQFBA-UHFFFAOYSA-N
XLogP2.81
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-3H-1-benzofuran-3-yl)methylsulfonyl]pyridine?
The IUPAC name of 3-[(2,2-dimethyl-3H-1-benzofuran-3-yl)methylsulfonyl]pyridine (CID 162415183) is 3-[(2,2-dimethyl-3H-1-benzofuran-3-yl)methylsulfonyl]pyridine.
What is the SMILES notation for 3-[(2,2-dimethyl-3H-1-benzofuran-3-yl)methylsulfonyl]pyridine?
The canonical SMILES for 3-[(2,2-dimethyl-3H-1-benzofuran-3-yl)methylsulfonyl]pyridine is CC1(C)Oc2ccccc2C1CS(=O)(=O)c1cccnc1.
What is the InChIKey of 3-[(2,2-dimethyl-3H-1-benzofuran-3-yl)methylsulfonyl]pyridine?
The InChIKey is WYVYIYXBIQQFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-16(2)14(13-7-3-4-8-15(13)20-16)11-21(18,19)12-6-5-9-17-10-12/h3-10,14H,11H2,1-2H3.
What are the key properties of 3-[(2,2-dimethyl-3H-1-benzofuran-3-yl)methylsulfonyl]pyridine?
3-[(2,2-dimethyl-3H-1-benzofuran-3-yl)methylsulfonyl]pyridine has a molecular weight of 303.38 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-3H-1-benzofuran-3-yl)methylsulfonyl]pyridine is sourced from PubChem (CID 162415183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).