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

C9H17NO2S — CID 115023164

IUPAC(E)-3-(1,1-dioxothian-4-yl)-N-methylprop-2-en-1-amine
SMILESCNC/C=C/C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H17NO2S/c1-10-6-2-3-9-4-7-13(11,12)8-5-9/h2-3,9-10H,4-8H2,1H3/b3-2+
InChIKeyBQSZWLIERHPEHI-NSCUHMNNSA-N
MW203.31 g/mol
LogP0.59
Rot. Bonds3

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

(E)-3-(1,1-dioxothian-4-yl)-N-methylprop-2-en-1-amine (PubChem CID 115023164) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is (E)-3-(1,1-dioxothian-4-yl)-N-methylprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(1,1-dioxothian-4-yl)-N-methylprop-2-en-1-amine
PubChem CID115023164
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name(E)-3-(1,1-dioxothian-4-yl)-N-methylprop-2-en-1-amine
SMILESCNC/C=C/C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H17NO2S/c1-10-6-2-3-9-4-7-13(11,12)8-5-9/h2-3,9-10H,4-8H2,1H3/b3-2+
InChIKeyBQSZWLIERHPEHI-NSCUHMNNSA-N
XLogP0.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.59
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)-N-methylprop-2-en-1-amine?
The IUPAC name of (E)-3-(1,1-dioxothian-4-yl)-N-methylprop-2-en-1-amine (CID 115023164) is (E)-3-(1,1-dioxothian-4-yl)-N-methylprop-2-en-1-amine.
What is the SMILES notation for (E)-3-(1,1-dioxothian-4-yl)-N-methylprop-2-en-1-amine?
The canonical SMILES for (E)-3-(1,1-dioxothian-4-yl)-N-methylprop-2-en-1-amine is CNC/C=C/C1CCS(=O)(=O)CC1.
What is the InChIKey of (E)-3-(1,1-dioxothian-4-yl)-N-methylprop-2-en-1-amine?
The InChIKey is BQSZWLIERHPEHI-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-10-6-2-3-9-4-7-13(11,12)8-5-9/h2-3,9-10H,4-8H2,1H3/b3-2+.
What are the key properties of (E)-3-(1,1-dioxothian-4-yl)-N-methylprop-2-en-1-amine?
(E)-3-(1,1-dioxothian-4-yl)-N-methylprop-2-en-1-amine has a molecular weight of 203.31 g/mol, XLogP of 0.59, 3 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)-N-methylprop-2-en-1-amine is sourced from PubChem (CID 115023164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).