3,3-dimethyl-1-methylsulfonylbutane;methane;N,N,3,3-tetramethylbutan-1-amine

C17H43NO2S — CID 164961970

IUPAC3,3-dimethyl-1-methylsulfonylbutane;methane;N,N,3,3-tetramethylbutan-1-amine
SMILESC.C.CC(C)(C)CCS(C)(=O)=O.CN(C)CCC(C)(C)C
InChIInChI=1S/C8H19N.C7H16O2S.2CH4/c1-8(2,3)6-7-9(4)5;1-7(2,3)5-6-10(4,8)9;;/h6-7H2,1-5H3;5-6H2,1-4H3;2*1H4
InChIKeyBYQWZVFLRGJSGS-UHFFFAOYSA-N
MW325.60 g/mol
LogP4.72
Rot. Bonds4

About 3,3-dimethyl-1-methylsulfonylbutane;methane;N,N,3,3-tetramethylbutan-1-amine

3,3-dimethyl-1-methylsulfonylbutane;methane;N,N,3,3-tetramethylbutan-1-amine (PubChem CID 164961970) has the molecular formula C17H43NO2S and a molecular weight of 325.60 g/mol. Its IUPAC name is 3,3-dimethyl-1-methylsulfonylbutane;methane;N,N,3,3-tetramethylbutan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-1-methylsulfonylbutane;methane;N,N,3,3-tetramethylbutan-1-amine
PubChem CID164961970
Molecular FormulaC17H43NO2S
Molecular Weight325.60 g/mol
Exact Mass325.30
IUPAC Name3,3-dimethyl-1-methylsulfonylbutane;methane;N,N,3,3-tetramethylbutan-1-amine
SMILESC.C.CC(C)(C)CCS(C)(=O)=O.CN(C)CCC(C)(C)C
InChIInChI=1S/C8H19N.C7H16O2S.2CH4/c1-8(2,3)6-7-9(4)5;1-7(2,3)5-6-10(4,8)9;;/h6-7H2,1-5H3;5-6H2,1-4H3;2*1H4
InChIKeyBYQWZVFLRGJSGS-UHFFFAOYSA-N
XLogP4.72
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.60
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-methylsulfonylbutane;methane;N,N,3,3-tetramethylbutan-1-amine?
The IUPAC name of 3,3-dimethyl-1-methylsulfonylbutane;methane;N,N,3,3-tetramethylbutan-1-amine (CID 164961970) is 3,3-dimethyl-1-methylsulfonylbutane;methane;N,N,3,3-tetramethylbutan-1-amine.
What is the SMILES notation for 3,3-dimethyl-1-methylsulfonylbutane;methane;N,N,3,3-tetramethylbutan-1-amine?
The canonical SMILES for 3,3-dimethyl-1-methylsulfonylbutane;methane;N,N,3,3-tetramethylbutan-1-amine is C.C.CC(C)(C)CCS(C)(=O)=O.CN(C)CCC(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-methylsulfonylbutane;methane;N,N,3,3-tetramethylbutan-1-amine?
The InChIKey is BYQWZVFLRGJSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.C7H16O2S.2CH4/c1-8(2,3)6-7-9(4)5;1-7(2,3)5-6-10(4,8)9;;/h6-7H2,1-5H3;5-6H2,1-4H3;2*1H4.
What are the key properties of 3,3-dimethyl-1-methylsulfonylbutane;methane;N,N,3,3-tetramethylbutan-1-amine?
3,3-dimethyl-1-methylsulfonylbutane;methane;N,N,3,3-tetramethylbutan-1-amine has a molecular weight of 325.60 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-methylsulfonylbutane;methane;N,N,3,3-tetramethylbutan-1-amine is sourced from PubChem (CID 164961970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).