2,2-dimethyl-4-(oxan-4-ylsulfonyl)butanenitrile

C11H19NO3S — CID 65262935

IUPAC2,2-dimethyl-4-(oxan-4-ylsulfonyl)butanenitrile
SMILESCC(C)(C#N)CCS(=O)(=O)C1CCOCC1
InChIInChI=1S/C11H19NO3S/c1-11(2,9-12)5-8-16(13,14)10-3-6-15-7-4-10/h10H,3-8H2,1-2H3
InChIKeyLPVDUBIANGSGKR-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.52
Rot. Bonds4

About 2,2-dimethyl-4-(oxan-4-ylsulfonyl)butanenitrile

2,2-dimethyl-4-(oxan-4-ylsulfonyl)butanenitrile (PubChem CID 65262935) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 2,2-dimethyl-4-(oxan-4-ylsulfonyl)butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-(oxan-4-ylsulfonyl)butanenitrile
PubChem CID65262935
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name2,2-dimethyl-4-(oxan-4-ylsulfonyl)butanenitrile
SMILESCC(C)(C#N)CCS(=O)(=O)C1CCOCC1
InChIInChI=1S/C11H19NO3S/c1-11(2,9-12)5-8-16(13,14)10-3-6-15-7-4-10/h10H,3-8H2,1-2H3
InChIKeyLPVDUBIANGSGKR-UHFFFAOYSA-N
XLogP1.52
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(oxan-4-ylsulfonyl)butanenitrile?
The IUPAC name of 2,2-dimethyl-4-(oxan-4-ylsulfonyl)butanenitrile (CID 65262935) is 2,2-dimethyl-4-(oxan-4-ylsulfonyl)butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-(oxan-4-ylsulfonyl)butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-(oxan-4-ylsulfonyl)butanenitrile is CC(C)(C#N)CCS(=O)(=O)C1CCOCC1.
What is the InChIKey of 2,2-dimethyl-4-(oxan-4-ylsulfonyl)butanenitrile?
The InChIKey is LPVDUBIANGSGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-11(2,9-12)5-8-16(13,14)10-3-6-15-7-4-10/h10H,3-8H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-(oxan-4-ylsulfonyl)butanenitrile?
2,2-dimethyl-4-(oxan-4-ylsulfonyl)butanenitrile has a molecular weight of 245.34 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(oxan-4-ylsulfonyl)butanenitrile is sourced from PubChem (CID 65262935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).