4-thiomorpholin-4-ylbut-2-en-1-amine

C8H16N2S — CID 77110631

IUPAC4-thiomorpholin-4-ylbut-2-en-1-amine
SMILESNCC=CCN1CCSCC1
InChIInChI=1S/C8H16N2S/c9-3-1-2-4-10-5-7-11-8-6-10/h1-2H,3-9H2
InChIKeyVNQKMVDDPQOGFV-UHFFFAOYSA-N
MW172.30 g/mol
LogP0.55
Rot. Bonds3

About 4-thiomorpholin-4-ylbut-2-en-1-amine

4-thiomorpholin-4-ylbut-2-en-1-amine (PubChem CID 77110631) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is 4-thiomorpholin-4-ylbut-2-en-1-amine.

Molecular Properties

Compound Name4-thiomorpholin-4-ylbut-2-en-1-amine
PubChem CID77110631
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Name4-thiomorpholin-4-ylbut-2-en-1-amine
SMILESNCC=CCN1CCSCC1
InChIInChI=1S/C8H16N2S/c9-3-1-2-4-10-5-7-11-8-6-10/h1-2H,3-9H2
InChIKeyVNQKMVDDPQOGFV-UHFFFAOYSA-N
XLogP0.55
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 50.55
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 4-thiomorpholin-4-ylbut-2-en-1-amine?
The IUPAC name of 4-thiomorpholin-4-ylbut-2-en-1-amine (CID 77110631) is 4-thiomorpholin-4-ylbut-2-en-1-amine.
What is the SMILES notation for 4-thiomorpholin-4-ylbut-2-en-1-amine?
The canonical SMILES for 4-thiomorpholin-4-ylbut-2-en-1-amine is NCC=CCN1CCSCC1.
What is the InChIKey of 4-thiomorpholin-4-ylbut-2-en-1-amine?
The InChIKey is VNQKMVDDPQOGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c9-3-1-2-4-10-5-7-11-8-6-10/h1-2H,3-9H2.
What are the key properties of 4-thiomorpholin-4-ylbut-2-en-1-amine?
4-thiomorpholin-4-ylbut-2-en-1-amine has a molecular weight of 172.30 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiomorpholin-4-ylbut-2-en-1-amine is sourced from PubChem (CID 77110631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).