(E)-3-(1,1-dioxothian-4-yl)prop-2-en-1-amine

C8H15NO2S — CID 115017927

IUPAC(E)-3-(1,1-dioxothian-4-yl)prop-2-en-1-amine
SMILESNC/C=C/C1CCS(=O)(=O)CC1
InChIInChI=1S/C8H15NO2S/c9-5-1-2-8-3-6-12(10,11)7-4-8/h1-2,8H,3-7,9H2/b2-1+
InChIKeyBCFYEBMZRQZQNP-OWOJBTEDSA-N
MW189.28 g/mol
LogP0.33
Rot. Bonds2

About (E)-3-(1,1-dioxothian-4-yl)prop-2-en-1-amine

(E)-3-(1,1-dioxothian-4-yl)prop-2-en-1-amine (PubChem CID 115017927) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is (E)-3-(1,1-dioxothian-4-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(1,1-dioxothian-4-yl)prop-2-en-1-amine
PubChem CID115017927
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name(E)-3-(1,1-dioxothian-4-yl)prop-2-en-1-amine
SMILESNC/C=C/C1CCS(=O)(=O)CC1
InChIInChI=1S/C8H15NO2S/c9-5-1-2-8-3-6-12(10,11)7-4-8/h1-2,8H,3-7,9H2/b2-1+
InChIKeyBCFYEBMZRQZQNP-OWOJBTEDSA-N
XLogP0.33
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.33
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 (E)-3-(1,1-dioxothian-4-yl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(1,1-dioxothian-4-yl)prop-2-en-1-amine (CID 115017927) is (E)-3-(1,1-dioxothian-4-yl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(1,1-dioxothian-4-yl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(1,1-dioxothian-4-yl)prop-2-en-1-amine is NC/C=C/C1CCS(=O)(=O)CC1.
What is the InChIKey of (E)-3-(1,1-dioxothian-4-yl)prop-2-en-1-amine?
The InChIKey is BCFYEBMZRQZQNP-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H15NO2S/c9-5-1-2-8-3-6-12(10,11)7-4-8/h1-2,8H,3-7,9H2/b2-1+.
What are the key properties of (E)-3-(1,1-dioxothian-4-yl)prop-2-en-1-amine?
(E)-3-(1,1-dioxothian-4-yl)prop-2-en-1-amine has a molecular weight of 189.28 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,1-dioxothian-4-yl)prop-2-en-1-amine is sourced from PubChem (CID 115017927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).