4-but-3-ynylthiomorpholine

C8H13NS — CID 22493479

IUPAC4-but-3-ynylthiomorpholine
SMILESC#CCCN1CCSCC1
InChIInChI=1S/C8H13NS/c1-2-3-4-9-5-7-10-8-6-9/h1H,3-8H2
InChIKeyYMIFTCJTBWJTCD-UHFFFAOYSA-N
MW155.27 g/mol
LogP1.06
Rot. Bonds2

About 4-but-3-ynylthiomorpholine

4-but-3-ynylthiomorpholine (PubChem CID 22493479) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 4-but-3-ynylthiomorpholine.

Molecular Properties

Compound Name4-but-3-ynylthiomorpholine
PubChem CID22493479
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name4-but-3-ynylthiomorpholine
SMILESC#CCCN1CCSCC1
InChIInChI=1S/C8H13NS/c1-2-3-4-9-5-7-10-8-6-9/h1H,3-8H2
InChIKeyYMIFTCJTBWJTCD-UHFFFAOYSA-N
XLogP1.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-3-ynylthiomorpholine?
The IUPAC name of 4-but-3-ynylthiomorpholine (CID 22493479) is 4-but-3-ynylthiomorpholine.
What is the SMILES notation for 4-but-3-ynylthiomorpholine?
The canonical SMILES for 4-but-3-ynylthiomorpholine is C#CCCN1CCSCC1.
What is the InChIKey of 4-but-3-ynylthiomorpholine?
The InChIKey is YMIFTCJTBWJTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-2-3-4-9-5-7-10-8-6-9/h1H,3-8H2.
What are the key properties of 4-but-3-ynylthiomorpholine?
4-but-3-ynylthiomorpholine has a molecular weight of 155.27 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-ynylthiomorpholine is sourced from PubChem (CID 22493479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).