4-hex-1-yn-3-ylthiomorpholine-3,5-dione

C10H13NO2S — CID 106226576

IUPAC4-hex-1-yn-3-ylthiomorpholine-3,5-dione
SMILESC#CC(CCC)N1C(=O)CSCC1=O
InChIInChI=1S/C10H13NO2S/c1-3-5-8(4-2)11-9(12)6-14-7-10(11)13/h2,8H,3,5-7H2,1H3
InChIKeyIFJFSHQKJVVVEU-UHFFFAOYSA-N
MW211.29 g/mol
LogP0.89
Rot. Bonds3

About 4-hex-1-yn-3-ylthiomorpholine-3,5-dione

4-hex-1-yn-3-ylthiomorpholine-3,5-dione (PubChem CID 106226576) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 4-hex-1-yn-3-ylthiomorpholine-3,5-dione.

Molecular Properties

Compound Name4-hex-1-yn-3-ylthiomorpholine-3,5-dione
PubChem CID106226576
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name4-hex-1-yn-3-ylthiomorpholine-3,5-dione
SMILESC#CC(CCC)N1C(=O)CSCC1=O
InChIInChI=1S/C10H13NO2S/c1-3-5-8(4-2)11-9(12)6-14-7-10(11)13/h2,8H,3,5-7H2,1H3
InChIKeyIFJFSHQKJVVVEU-UHFFFAOYSA-N
XLogP0.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hex-1-yn-3-ylthiomorpholine-3,5-dione?
The IUPAC name of 4-hex-1-yn-3-ylthiomorpholine-3,5-dione (CID 106226576) is 4-hex-1-yn-3-ylthiomorpholine-3,5-dione.
What is the SMILES notation for 4-hex-1-yn-3-ylthiomorpholine-3,5-dione?
The canonical SMILES for 4-hex-1-yn-3-ylthiomorpholine-3,5-dione is C#CC(CCC)N1C(=O)CSCC1=O.
What is the InChIKey of 4-hex-1-yn-3-ylthiomorpholine-3,5-dione?
The InChIKey is IFJFSHQKJVVVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-3-5-8(4-2)11-9(12)6-14-7-10(11)13/h2,8H,3,5-7H2,1H3.
What are the key properties of 4-hex-1-yn-3-ylthiomorpholine-3,5-dione?
4-hex-1-yn-3-ylthiomorpholine-3,5-dione has a molecular weight of 211.29 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hex-1-yn-3-ylthiomorpholine-3,5-dione is sourced from PubChem (CID 106226576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).