3-(1,1-dioxothiolan-2-yl)but-3-en-1-amine

C8H15NO2S — CID 117268487

IUPAC3-(1,1-dioxothiolan-2-yl)but-3-en-1-amine
SMILESC=C(CCN)C1CCCS1(=O)=O
InChIInChI=1S/C8H15NO2S/c1-7(4-5-9)8-3-2-6-12(8,10)11/h8H,1-6,9H2
InChIKeyKMFFHCIPCBQFCT-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.47
Rot. Bonds3

About 3-(1,1-dioxothiolan-2-yl)but-3-en-1-amine

3-(1,1-dioxothiolan-2-yl)but-3-en-1-amine (PubChem CID 117268487) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-2-yl)but-3-en-1-amine.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-2-yl)but-3-en-1-amine
PubChem CID117268487
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name3-(1,1-dioxothiolan-2-yl)but-3-en-1-amine
SMILESC=C(CCN)C1CCCS1(=O)=O
InChIInChI=1S/C8H15NO2S/c1-7(4-5-9)8-3-2-6-12(8,10)11/h8H,1-6,9H2
InChIKeyKMFFHCIPCBQFCT-UHFFFAOYSA-N
XLogP0.47
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.47
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-dioxothiolan-2-yl)but-3-en-1-amine?
The IUPAC name of 3-(1,1-dioxothiolan-2-yl)but-3-en-1-amine (CID 117268487) is 3-(1,1-dioxothiolan-2-yl)but-3-en-1-amine.
What is the SMILES notation for 3-(1,1-dioxothiolan-2-yl)but-3-en-1-amine?
The canonical SMILES for 3-(1,1-dioxothiolan-2-yl)but-3-en-1-amine is C=C(CCN)C1CCCS1(=O)=O.
What is the InChIKey of 3-(1,1-dioxothiolan-2-yl)but-3-en-1-amine?
The InChIKey is KMFFHCIPCBQFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-7(4-5-9)8-3-2-6-12(8,10)11/h8H,1-6,9H2.
What are the key properties of 3-(1,1-dioxothiolan-2-yl)but-3-en-1-amine?
3-(1,1-dioxothiolan-2-yl)but-3-en-1-amine has a molecular weight of 189.28 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-2-yl)but-3-en-1-amine is sourced from PubChem (CID 117268487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).