3-(1,1-dioxothian-3-yl)-N-methylbut-3-en-1-amine

C10H19NO2S — CID 117268432

IUPAC3-(1,1-dioxothian-3-yl)-N-methylbut-3-en-1-amine
SMILESC=C(CCNC)C1CCCS(=O)(=O)C1
InChIInChI=1S/C10H19NO2S/c1-9(5-6-11-2)10-4-3-7-14(12,13)8-10/h10-11H,1,3-8H2,2H3
InChIKeyRWSJQGZHARRHBB-UHFFFAOYSA-N
MW217.33 g/mol
LogP0.98
Rot. Bonds4

About 3-(1,1-dioxothian-3-yl)-N-methylbut-3-en-1-amine

3-(1,1-dioxothian-3-yl)-N-methylbut-3-en-1-amine (PubChem CID 117268432) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 3-(1,1-dioxothian-3-yl)-N-methylbut-3-en-1-amine.

Molecular Properties

Compound Name3-(1,1-dioxothian-3-yl)-N-methylbut-3-en-1-amine
PubChem CID117268432
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name3-(1,1-dioxothian-3-yl)-N-methylbut-3-en-1-amine
SMILESC=C(CCNC)C1CCCS(=O)(=O)C1
InChIInChI=1S/C10H19NO2S/c1-9(5-6-11-2)10-4-3-7-14(12,13)8-10/h10-11H,1,3-8H2,2H3
InChIKeyRWSJQGZHARRHBB-UHFFFAOYSA-N
XLogP0.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothian-3-yl)-N-methylbut-3-en-1-amine?
The IUPAC name of 3-(1,1-dioxothian-3-yl)-N-methylbut-3-en-1-amine (CID 117268432) is 3-(1,1-dioxothian-3-yl)-N-methylbut-3-en-1-amine.
What is the SMILES notation for 3-(1,1-dioxothian-3-yl)-N-methylbut-3-en-1-amine?
The canonical SMILES for 3-(1,1-dioxothian-3-yl)-N-methylbut-3-en-1-amine is C=C(CCNC)C1CCCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxothian-3-yl)-N-methylbut-3-en-1-amine?
The InChIKey is RWSJQGZHARRHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-9(5-6-11-2)10-4-3-7-14(12,13)8-10/h10-11H,1,3-8H2,2H3.
What are the key properties of 3-(1,1-dioxothian-3-yl)-N-methylbut-3-en-1-amine?
3-(1,1-dioxothian-3-yl)-N-methylbut-3-en-1-amine has a molecular weight of 217.33 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothian-3-yl)-N-methylbut-3-en-1-amine is sourced from PubChem (CID 117268432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).