3-[(1,1-dioxothian-4-yl)methyl]-N-methylbut-3-en-1-amine

C11H21NO2S — CID 117268376

IUPAC3-[(1,1-dioxothian-4-yl)methyl]-N-methylbut-3-en-1-amine
SMILESC=C(CCNC)CC1CCS(=O)(=O)CC1
InChIInChI=1S/C11H21NO2S/c1-10(3-6-12-2)9-11-4-7-15(13,14)8-5-11/h11-12H,1,3-9H2,2H3
InChIKeyULYIIBKMYGVOSB-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.37
Rot. Bonds5

About 3-[(1,1-dioxothian-4-yl)methyl]-N-methylbut-3-en-1-amine

3-[(1,1-dioxothian-4-yl)methyl]-N-methylbut-3-en-1-amine (PubChem CID 117268376) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 3-[(1,1-dioxothian-4-yl)methyl]-N-methylbut-3-en-1-amine.

Molecular Properties

Compound Name3-[(1,1-dioxothian-4-yl)methyl]-N-methylbut-3-en-1-amine
PubChem CID117268376
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name3-[(1,1-dioxothian-4-yl)methyl]-N-methylbut-3-en-1-amine
SMILESC=C(CCNC)CC1CCS(=O)(=O)CC1
InChIInChI=1S/C11H21NO2S/c1-10(3-6-12-2)9-11-4-7-15(13,14)8-5-11/h11-12H,1,3-9H2,2H3
InChIKeyULYIIBKMYGVOSB-UHFFFAOYSA-N
XLogP1.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.37
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-4-yl)methyl]-N-methylbut-3-en-1-amine?
The IUPAC name of 3-[(1,1-dioxothian-4-yl)methyl]-N-methylbut-3-en-1-amine (CID 117268376) is 3-[(1,1-dioxothian-4-yl)methyl]-N-methylbut-3-en-1-amine.
What is the SMILES notation for 3-[(1,1-dioxothian-4-yl)methyl]-N-methylbut-3-en-1-amine?
The canonical SMILES for 3-[(1,1-dioxothian-4-yl)methyl]-N-methylbut-3-en-1-amine is C=C(CCNC)CC1CCS(=O)(=O)CC1.
What is the InChIKey of 3-[(1,1-dioxothian-4-yl)methyl]-N-methylbut-3-en-1-amine?
The InChIKey is ULYIIBKMYGVOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-10(3-6-12-2)9-11-4-7-15(13,14)8-5-11/h11-12H,1,3-9H2,2H3.
What are the key properties of 3-[(1,1-dioxothian-4-yl)methyl]-N-methylbut-3-en-1-amine?
3-[(1,1-dioxothian-4-yl)methyl]-N-methylbut-3-en-1-amine has a molecular weight of 231.36 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothian-4-yl)methyl]-N-methylbut-3-en-1-amine is sourced from PubChem (CID 117268376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).