N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-diethylbutan-1-amine

C13H27NO2S — CID 75453132

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-2,2-diethylbutan-1-amine
SMILESCCC(CC)(CC)CNCC1CCCS1(=O)=O
InChIInChI=1S/C13H27NO2S/c1-4-13(5-2,6-3)11-14-10-12-8-7-9-17(12,15)16/h12,14H,4-11H2,1-3H3
InChIKeySHOFNDRLPIYNIM-UHFFFAOYSA-N
MW261.43 g/mol
LogP2.37
Rot. Bonds7

About N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-diethylbutan-1-amine

N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-diethylbutan-1-amine (PubChem CID 75453132) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-diethylbutan-1-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-2,2-diethylbutan-1-amine
PubChem CID75453132
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-2,2-diethylbutan-1-amine
SMILESCCC(CC)(CC)CNCC1CCCS1(=O)=O
InChIInChI=1S/C13H27NO2S/c1-4-13(5-2,6-3)11-14-10-12-8-7-9-17(12,15)16/h12,14H,4-11H2,1-3H3
InChIKeySHOFNDRLPIYNIM-UHFFFAOYSA-N
XLogP2.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
CID 81039627
3-[(1,1-dioxothiolan-2-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 81411163
N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-2-ethylbutan-1-amine
CID 97053070
N-[(1,1-dioxothiolan-2-yl)methyl]pentan-1-amine
CID 81039195
N-[(1,1-dioxothian-2-yl)methyl]propan-1-amine
CID 104519114
N-[(1,1-dioxothiolan-2-yl)methyl]-2-propoxyethanamine
CID 106452257
N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine
CID 81039342
2-[(1,1-dioxothiolan-2-yl)methylamino]-N-ethyl-N-methylacetamide
CID 81038902
N-tert-butyl-2-[(1,1-dioxothiolan-2-yl)methylamino]acetamide
CID 81038397
2-[(1,1-dioxothiolan-2-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone
CID 81038478
3-[(1,1-dioxothiolan-2-yl)methylamino]-1,1,1-trifluoropropan-2-ol
CID 81039496
N-butan-2-yl-2-[(1,1-dioxothiolan-2-yl)methylamino]acetamide
CID 81040634

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-diethylbutan-1-amine?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-diethylbutan-1-amine (CID 75453132) is N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-diethylbutan-1-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-diethylbutan-1-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-diethylbutan-1-amine is CCC(CC)(CC)CNCC1CCCS1(=O)=O.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-diethylbutan-1-amine?
The InChIKey is SHOFNDRLPIYNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-4-13(5-2,6-3)11-14-10-12-8-7-9-17(12,15)16/h12,14H,4-11H2,1-3H3.
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-diethylbutan-1-amine?
N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-diethylbutan-1-amine has a molecular weight of 261.43 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-diethylbutan-1-amine is sourced from PubChem (CID 75453132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).