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

C9H19NO2S — CID 61057140

IUPAC1-(1,1-dioxothiolan-3-yl)-N-methylbutan-2-amine
SMILESCCC(CC1CCS(=O)(=O)C1)NC
InChIInChI=1S/C9H19NO2S/c1-3-9(10-2)6-8-4-5-13(11,12)7-8/h8-10H,3-7H2,1-2H3
InChIKeyJSFFFXMFGGUIMH-UHFFFAOYSA-N
MW205.32 g/mol
LogP0.81
Rot. Bonds4

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

1-(1,1-dioxothiolan-3-yl)-N-methylbutan-2-amine (PubChem CID 61057140) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-methylbutan-2-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-methylbutan-2-amine
PubChem CID61057140
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-methylbutan-2-amine
SMILESCCC(CC1CCS(=O)(=O)C1)NC
InChIInChI=1S/C9H19NO2S/c1-3-9(10-2)6-8-4-5-13(11,12)7-8/h8-10H,3-7H2,1-2H3
InChIKeyJSFFFXMFGGUIMH-UHFFFAOYSA-N
XLogP0.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-methylbutan-2-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-methylbutan-2-amine (CID 61057140) is 1-(1,1-dioxothiolan-3-yl)-N-methylbutan-2-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-methylbutan-2-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-methylbutan-2-amine is CCC(CC1CCS(=O)(=O)C1)NC.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-methylbutan-2-amine?
The InChIKey is JSFFFXMFGGUIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-3-9(10-2)6-8-4-5-13(11,12)7-8/h8-10H,3-7H2,1-2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-methylbutan-2-amine?
1-(1,1-dioxothiolan-3-yl)-N-methylbutan-2-amine has a molecular weight of 205.32 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-methylbutan-2-amine is sourced from PubChem (CID 61057140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).