2-buta-1,3-dien-2-ylthiomorpholine

C8H13NS — CID 123491047

IUPAC2-buta-1,3-dien-2-ylthiomorpholine
SMILESC=CC(=C)C1CNCCS1
InChIInChI=1S/C8H13NS/c1-3-7(2)8-6-9-4-5-10-8/h3,8-9H,1-2,4-6H2
InChIKeyNNBNQIJCJBEGLS-UHFFFAOYSA-N
MW155.27 g/mol
LogP1.43
Rot. Bonds2

About 2-buta-1,3-dien-2-ylthiomorpholine

2-buta-1,3-dien-2-ylthiomorpholine (PubChem CID 123491047) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 2-buta-1,3-dien-2-ylthiomorpholine.

Molecular Properties

Compound Name2-buta-1,3-dien-2-ylthiomorpholine
PubChem CID123491047
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name2-buta-1,3-dien-2-ylthiomorpholine
SMILESC=CC(=C)C1CNCCS1
InChIInChI=1S/C8H13NS/c1-3-7(2)8-6-9-4-5-10-8/h3,8-9H,1-2,4-6H2
InChIKeyNNBNQIJCJBEGLS-UHFFFAOYSA-N
XLogP1.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-buta-1,3-dien-2-ylthiomorpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Azane;2-prop-2-enylthiomorpholine
CID 66900119
2-Prop-2-enylthiomorpholine
CID 66900120
4-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpiperidine
CID 142028573
2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]thiomorpholine
CID 145591283
3-Methylidenethiophene;piperidine
CID 175335282
2-Ethenylthiomorpholine
CID 71396965
3-But-3-enylsulfanylpiperidine
CID 84755048
N-(1,4-dithian-2-ylmethyl)pent-4-en-1-amine
CID 116218965

Frequently Asked Questions

What is the IUPAC name of 2-buta-1,3-dien-2-ylthiomorpholine?
The IUPAC name of 2-buta-1,3-dien-2-ylthiomorpholine (CID 123491047) is 2-buta-1,3-dien-2-ylthiomorpholine.
What is the SMILES notation for 2-buta-1,3-dien-2-ylthiomorpholine?
The canonical SMILES for 2-buta-1,3-dien-2-ylthiomorpholine is C=CC(=C)C1CNCCS1.
What is the InChIKey of 2-buta-1,3-dien-2-ylthiomorpholine?
The InChIKey is NNBNQIJCJBEGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-3-7(2)8-6-9-4-5-10-8/h3,8-9H,1-2,4-6H2.
What are the key properties of 2-buta-1,3-dien-2-ylthiomorpholine?
2-buta-1,3-dien-2-ylthiomorpholine has a molecular weight of 155.27 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-1,3-dien-2-ylthiomorpholine is sourced from PubChem (CID 123491047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).