4-but-3-en-2-yl-2-propan-2-ylthiomorpholine

C11H21NS — CID 130651998

IUPAC4-but-3-en-2-yl-2-propan-2-ylthiomorpholine
SMILESC=CC(C)N1CCSC(C(C)C)C1
InChIInChI=1S/C11H21NS/c1-5-10(4)12-6-7-13-11(8-12)9(2)3/h5,9-11H,1,6-8H2,2-4H3
InChIKeyJAAOSKBKRWJJJO-UHFFFAOYSA-N
MW199.36 g/mol
LogP2.63
Rot. Bonds3

About 4-but-3-en-2-yl-2-propan-2-ylthiomorpholine

4-but-3-en-2-yl-2-propan-2-ylthiomorpholine (PubChem CID 130651998) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 4-but-3-en-2-yl-2-propan-2-ylthiomorpholine.

Molecular Properties

Compound Name4-but-3-en-2-yl-2-propan-2-ylthiomorpholine
PubChem CID130651998
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name4-but-3-en-2-yl-2-propan-2-ylthiomorpholine
SMILESC=CC(C)N1CCSC(C(C)C)C1
InChIInChI=1S/C11H21NS/c1-5-10(4)12-6-7-13-11(8-12)9(2)3/h5,9-11H,1,6-8H2,2-4H3
InChIKeyJAAOSKBKRWJJJO-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
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-but-3-en-2-yl-2-propan-2-ylthiomorpholine?
The IUPAC name of 4-but-3-en-2-yl-2-propan-2-ylthiomorpholine (CID 130651998) is 4-but-3-en-2-yl-2-propan-2-ylthiomorpholine.
What is the SMILES notation for 4-but-3-en-2-yl-2-propan-2-ylthiomorpholine?
The canonical SMILES for 4-but-3-en-2-yl-2-propan-2-ylthiomorpholine is C=CC(C)N1CCSC(C(C)C)C1.
What is the InChIKey of 4-but-3-en-2-yl-2-propan-2-ylthiomorpholine?
The InChIKey is JAAOSKBKRWJJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-5-10(4)12-6-7-13-11(8-12)9(2)3/h5,9-11H,1,6-8H2,2-4H3.
What are the key properties of 4-but-3-en-2-yl-2-propan-2-ylthiomorpholine?
4-but-3-en-2-yl-2-propan-2-ylthiomorpholine has a molecular weight of 199.36 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-en-2-yl-2-propan-2-ylthiomorpholine is sourced from PubChem (CID 130651998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).