4-[(E)-but-2-enyl]-3-ethyl-2-methylthiomorpholine

C11H21NS — CID 12517928

IUPAC4-[(E)-but-2-enyl]-3-ethyl-2-methylthiomorpholine
SMILESC/C=C/CN1CCSC(C)C1CC
InChIInChI=1S/C11H21NS/c1-4-6-7-12-8-9-13-10(3)11(12)5-2/h4,6,10-11H,5,7-9H2,1-3H3/b6-4+
InChIKeyZHMJBIPYUMPSLG-GQCTYLIASA-N
MW199.36 g/mol
LogP2.78
Rot. Bonds3

About 4-[(E)-but-2-enyl]-3-ethyl-2-methylthiomorpholine

4-[(E)-but-2-enyl]-3-ethyl-2-methylthiomorpholine (PubChem CID 12517928) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 4-[(E)-but-2-enyl]-3-ethyl-2-methylthiomorpholine.

Molecular Properties

Compound Name4-[(E)-but-2-enyl]-3-ethyl-2-methylthiomorpholine
PubChem CID12517928
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name4-[(E)-but-2-enyl]-3-ethyl-2-methylthiomorpholine
SMILESC/C=C/CN1CCSC(C)C1CC
InChIInChI=1S/C11H21NS/c1-4-6-7-12-8-9-13-10(3)11(12)5-2/h4,6,10-11H,5,7-9H2,1-3H3/b6-4+
InChIKeyZHMJBIPYUMPSLG-GQCTYLIASA-N
XLogP2.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-[(E)-but-2-enyl]-3-ethyl-2-methylthiomorpholine?
The IUPAC name of 4-[(E)-but-2-enyl]-3-ethyl-2-methylthiomorpholine (CID 12517928) is 4-[(E)-but-2-enyl]-3-ethyl-2-methylthiomorpholine.
What is the SMILES notation for 4-[(E)-but-2-enyl]-3-ethyl-2-methylthiomorpholine?
The canonical SMILES for 4-[(E)-but-2-enyl]-3-ethyl-2-methylthiomorpholine is C/C=C/CN1CCSC(C)C1CC.
What is the InChIKey of 4-[(E)-but-2-enyl]-3-ethyl-2-methylthiomorpholine?
The InChIKey is ZHMJBIPYUMPSLG-GQCTYLIASA-N. The full InChI is InChI=1S/C11H21NS/c1-4-6-7-12-8-9-13-10(3)11(12)5-2/h4,6,10-11H,5,7-9H2,1-3H3/b6-4+.
What are the key properties of 4-[(E)-but-2-enyl]-3-ethyl-2-methylthiomorpholine?
4-[(E)-but-2-enyl]-3-ethyl-2-methylthiomorpholine has a molecular weight of 199.36 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-2-enyl]-3-ethyl-2-methylthiomorpholine is sourced from PubChem (CID 12517928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).