(Z)-N-methyl-2-(3-methyl-1,1-dioxothian-4-yl)but-2-en-1-amine

C11H21NO2S — CID 166827972

IUPAC(Z)-N-methyl-2-(3-methyl-1,1-dioxothian-4-yl)but-2-en-1-amine
SMILESC/C=C(\CNC)C1CCS(=O)(=O)CC1C
InChIInChI=1S/C11H21NO2S/c1-4-10(7-12-3)11-5-6-15(13,14)8-9(11)2/h4,9,11-12H,5-8H2,1-3H3/b10-4+
InChIKeyJDGGLYKTPZESRP-ONNFQVAWSA-N
MW231.36 g/mol
LogP1.22
Rot. Bonds3

About (Z)-N-methyl-2-(3-methyl-1,1-dioxothian-4-yl)but-2-en-1-amine

(Z)-N-methyl-2-(3-methyl-1,1-dioxothian-4-yl)but-2-en-1-amine (PubChem CID 166827972) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is (Z)-N-methyl-2-(3-methyl-1,1-dioxothian-4-yl)but-2-en-1-amine.

Molecular Properties

Compound Name(Z)-N-methyl-2-(3-methyl-1,1-dioxothian-4-yl)but-2-en-1-amine
PubChem CID166827972
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name(Z)-N-methyl-2-(3-methyl-1,1-dioxothian-4-yl)but-2-en-1-amine
SMILESC/C=C(\CNC)C1CCS(=O)(=O)CC1C
InChIInChI=1S/C11H21NO2S/c1-4-10(7-12-3)11-5-6-15(13,14)8-9(11)2/h4,9,11-12H,5-8H2,1-3H3/b10-4+
InChIKeyJDGGLYKTPZESRP-ONNFQVAWSA-N
XLogP1.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.22
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 (Z)-N-methyl-2-(3-methyl-1,1-dioxothian-4-yl)but-2-en-1-amine?
The IUPAC name of (Z)-N-methyl-2-(3-methyl-1,1-dioxothian-4-yl)but-2-en-1-amine (CID 166827972) is (Z)-N-methyl-2-(3-methyl-1,1-dioxothian-4-yl)but-2-en-1-amine.
What is the SMILES notation for (Z)-N-methyl-2-(3-methyl-1,1-dioxothian-4-yl)but-2-en-1-amine?
The canonical SMILES for (Z)-N-methyl-2-(3-methyl-1,1-dioxothian-4-yl)but-2-en-1-amine is C/C=C(\CNC)C1CCS(=O)(=O)CC1C.
What is the InChIKey of (Z)-N-methyl-2-(3-methyl-1,1-dioxothian-4-yl)but-2-en-1-amine?
The InChIKey is JDGGLYKTPZESRP-ONNFQVAWSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-4-10(7-12-3)11-5-6-15(13,14)8-9(11)2/h4,9,11-12H,5-8H2,1-3H3/b10-4+.
What are the key properties of (Z)-N-methyl-2-(3-methyl-1,1-dioxothian-4-yl)but-2-en-1-amine?
(Z)-N-methyl-2-(3-methyl-1,1-dioxothian-4-yl)but-2-en-1-amine has a molecular weight of 231.36 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-methyl-2-(3-methyl-1,1-dioxothian-4-yl)but-2-en-1-amine is sourced from PubChem (CID 166827972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).