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

C7H15NO2S — CID 81039627

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
SMILESCCNCC1CCCS1(=O)=O
InChIInChI=1S/C7H15NO2S/c1-2-8-6-7-4-3-5-11(7,9)10/h7-8H,2-6H2,1H3
InChIKeyDEAOSWZXIWGLOF-UHFFFAOYSA-N
MW177.27 g/mol
LogP0.17
Rot. Bonds3

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

N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine (PubChem CID 81039627) has the molecular formula C7H15NO2S and a molecular weight of 177.27 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
PubChem CID81039627
Molecular FormulaC7H15NO2S
Molecular Weight177.27 g/mol
Exact Mass177.08
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
SMILESCCNCC1CCCS1(=O)=O
InChIInChI=1S/C7H15NO2S/c1-2-8-6-7-4-3-5-11(7,9)10/h7-8H,2-6H2,1H3
InChIKeyDEAOSWZXIWGLOF-UHFFFAOYSA-N
XLogP0.17
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-diethylbutan-1-amine
CID 75453132
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
3-[(1,1-dioxothiolan-2-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 81411163
N-butan-2-yl-2-[(1,1-dioxothiolan-2-yl)methylamino]acetamide
CID 81040634
N-tert-butyl-2-[(1,1-dioxothiolan-2-yl)methylamino]acetamide
CID 81038397
1-(1,1-dioxothiolan-2-yl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine
CID 81038578
2-[(1,1-dioxothiolan-2-yl)methylamino]ethanesulfonamide
CID 114385112

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine (CID 81039627) is N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine is CCNCC1CCCS1(=O)=O.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine?
The InChIKey is DEAOSWZXIWGLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2S/c1-2-8-6-7-4-3-5-11(7,9)10/h7-8H,2-6H2,1H3.
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine?
N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine has a molecular weight of 177.27 g/mol, XLogP of 0.17, 3 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]ethanamine is sourced from PubChem (CID 81039627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).