4-but-3-ynylsulfonylthiomorpholine

C8H13NO2S2 — CID 130708755

IUPAC4-but-3-ynylsulfonylthiomorpholine
SMILESC#CCCS(=O)(=O)N1CCSCC1
InChIInChI=1S/C8H13NO2S2/c1-2-3-8-13(10,11)9-4-6-12-7-5-9/h1H,3-8H2
InChIKeyITKYFYGRUAMSOM-UHFFFAOYSA-N
MW219.33 g/mol
LogP0.39
Rot. Bonds3

About 4-but-3-ynylsulfonylthiomorpholine

4-but-3-ynylsulfonylthiomorpholine (PubChem CID 130708755) has the molecular formula C8H13NO2S2 and a molecular weight of 219.33 g/mol. Its IUPAC name is 4-but-3-ynylsulfonylthiomorpholine.

Molecular Properties

Compound Name4-but-3-ynylsulfonylthiomorpholine
PubChem CID130708755
Molecular FormulaC8H13NO2S2
Molecular Weight219.33 g/mol
Exact Mass219.04
IUPAC Name4-but-3-ynylsulfonylthiomorpholine
SMILESC#CCCS(=O)(=O)N1CCSCC1
InChIInChI=1S/C8H13NO2S2/c1-2-3-8-13(10,11)9-4-6-12-7-5-9/h1H,3-8H2
InChIKeyITKYFYGRUAMSOM-UHFFFAOYSA-N
XLogP0.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-but-3-ynylsulfonyl-3,6-dihydro-2H-pyridine
CID 131101965
4-(chloromethylsulfonyl)-1,4-thiazepane
CID 63666027
thiomorpholine-4-sulfonic acid
CID 68633206
(2R)-2-amino-N-(2-thiomorpholin-4-ylsulfonylethyl)propanamide;hydrochloride
CID 119319777
1-amino-N-(2-thiomorpholin-4-ylsulfonylethyl)cyclopentane-1-carboxamide
CID 119319776
2-methyl-1-(2-piperidin-1-ylethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833647
N-(2-thiomorpholin-4-ylsulfonylethyl)benzamide
CID 56782887
1-(6-piperidin-1-ylsulfonylhexylsulfonyl)piperidine
CID 4599987
5-(azepan-1-ylsulfonyl)pentanenitrile
CID 28704816
1-cyclopentyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 119146990
2-fluoro-N-(2-thiomorpholin-4-ylsulfonylethyl)benzamide
CID 56782902
1-cyclopropyl-1-methyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 110031118

Frequently Asked Questions

What is the IUPAC name of 4-but-3-ynylsulfonylthiomorpholine?
The IUPAC name of 4-but-3-ynylsulfonylthiomorpholine (CID 130708755) is 4-but-3-ynylsulfonylthiomorpholine.
What is the SMILES notation for 4-but-3-ynylsulfonylthiomorpholine?
The canonical SMILES for 4-but-3-ynylsulfonylthiomorpholine is C#CCCS(=O)(=O)N1CCSCC1.
What is the InChIKey of 4-but-3-ynylsulfonylthiomorpholine?
The InChIKey is ITKYFYGRUAMSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S2/c1-2-3-8-13(10,11)9-4-6-12-7-5-9/h1H,3-8H2.
What are the key properties of 4-but-3-ynylsulfonylthiomorpholine?
4-but-3-ynylsulfonylthiomorpholine has a molecular weight of 219.33 g/mol, XLogP of 0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-ynylsulfonylthiomorpholine is sourced from PubChem (CID 130708755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).