2-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutan-1-amine

C11H23NO2S — CID 83139103

IUPAC2-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutan-1-amine
SMILESCNCC(C1CCS(=O)(=O)C1)C(C)(C)C
InChIInChI=1S/C11H23NO2S/c1-11(2,3)10(7-12-4)9-5-6-15(13,14)8-9/h9-10,12H,5-8H2,1-4H3
InChIKeyWJNBUXQMQNDUEL-UHFFFAOYSA-N
MW233.38 g/mol
LogP1.30
Rot. Bonds3

About 2-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutan-1-amine

2-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutan-1-amine (PubChem CID 83139103) has the molecular formula C11H23NO2S and a molecular weight of 233.38 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutan-1-amine
PubChem CID83139103
Molecular FormulaC11H23NO2S
Molecular Weight233.38 g/mol
Exact Mass233.14
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutan-1-amine
SMILESCNCC(C1CCS(=O)(=O)C1)C(C)(C)C
InChIInChI=1S/C11H23NO2S/c1-11(2,3)10(7-12-4)9-5-6-15(13,14)8-9/h9-10,12H,5-8H2,1-4H3
InChIKeyWJNBUXQMQNDUEL-UHFFFAOYSA-N
XLogP1.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethanol
CID 82279875
2-(1,1-dioxothiolan-3-yl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 62530846
2-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)-N-methylethanamine
CID 79439602
2-(1,1-dioxothiolan-3-yl)-6-methoxy-N-methylhexan-1-amine
CID 113437124
N-[2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexyl]cyclopropanamine
CID 62531268
2-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylethanamine
CID 79448612
N-[2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propyl]-2-methylpropan-1-amine
CID 106705870
N-[2-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)ethyl]-2-methylpropan-2-amine
CID 79431591
1-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroethanamine
CID 131521427
N-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-methylhexan-1-amine
CID 62529457
2-(1,1-dioxothiolan-3-yl)-N-methyl-4-phenoxybutan-1-amine
CID 62528237
3-(2-chloro-6-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine
CID 62528437

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutan-1-amine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutan-1-amine (CID 83139103) is 2-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutan-1-amine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutan-1-amine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutan-1-amine is CNCC(C1CCS(=O)(=O)C1)C(C)(C)C.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutan-1-amine?
The InChIKey is WJNBUXQMQNDUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2S/c1-11(2,3)10(7-12-4)9-5-6-15(13,14)8-9/h9-10,12H,5-8H2,1-4H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutan-1-amine?
2-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutan-1-amine has a molecular weight of 233.38 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutan-1-amine is sourced from PubChem (CID 83139103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).