1-thiomorpholin-4-ylbut-2-en-1-one

C8H13NOS — CID 77449625

IUPAC1-thiomorpholin-4-ylbut-2-en-1-one
SMILESCC=CC(=O)N1CCSCC1
InChIInChI=1S/C8H13NOS/c1-2-3-8(10)9-4-6-11-7-5-9/h2-3H,4-7H2,1H3
InChIKeyXEBMSHMQRLECAY-UHFFFAOYSA-N
MW171.27 g/mol
LogP1.14
Rot. Bonds1

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

1-thiomorpholin-4-ylbut-2-en-1-one (PubChem CID 77449625) has the molecular formula C8H13NOS and a molecular weight of 171.27 g/mol. Its IUPAC name is 1-thiomorpholin-4-ylbut-2-en-1-one.

Molecular Properties

Compound Name1-thiomorpholin-4-ylbut-2-en-1-one
PubChem CID77449625
Molecular FormulaC8H13NOS
Molecular Weight171.27 g/mol
Exact Mass171.07
IUPAC Name1-thiomorpholin-4-ylbut-2-en-1-one
SMILESCC=CC(=O)N1CCSCC1
InChIInChI=1S/C8H13NOS/c1-2-3-8(10)9-4-6-11-7-5-9/h2-3H,4-7H2,1H3
InChIKeyXEBMSHMQRLECAY-UHFFFAOYSA-N
XLogP1.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-thiomorpholin-4-ylbut-2-en-1-one?
The IUPAC name of 1-thiomorpholin-4-ylbut-2-en-1-one (CID 77449625) is 1-thiomorpholin-4-ylbut-2-en-1-one.
What is the SMILES notation for 1-thiomorpholin-4-ylbut-2-en-1-one?
The canonical SMILES for 1-thiomorpholin-4-ylbut-2-en-1-one is CC=CC(=O)N1CCSCC1.
What is the InChIKey of 1-thiomorpholin-4-ylbut-2-en-1-one?
The InChIKey is XEBMSHMQRLECAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NOS/c1-2-3-8(10)9-4-6-11-7-5-9/h2-3H,4-7H2,1H3.
What are the key properties of 1-thiomorpholin-4-ylbut-2-en-1-one?
1-thiomorpholin-4-ylbut-2-en-1-one has a molecular weight of 171.27 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiomorpholin-4-ylbut-2-en-1-one is sourced from PubChem (CID 77449625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).