1-but-3-ynylsulfonyl-3,6-dihydro-2H-pyridine

C9H13NO2S — CID 131101965

IUPAC1-but-3-ynylsulfonyl-3,6-dihydro-2H-pyridine
SMILESC#CCCS(=O)(=O)N1CC=CCC1
InChIInChI=1S/C9H13NO2S/c1-2-3-9-13(11,12)10-7-5-4-6-8-10/h1,4-5H,3,6-9H2
InChIKeyZUEQNZIJFVOGRD-UHFFFAOYSA-N
MW199.28 g/mol
LogP0.60
Rot. Bonds3

About 1-but-3-ynylsulfonyl-3,6-dihydro-2H-pyridine

1-but-3-ynylsulfonyl-3,6-dihydro-2H-pyridine (PubChem CID 131101965) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 1-but-3-ynylsulfonyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-but-3-ynylsulfonyl-3,6-dihydro-2H-pyridine
PubChem CID131101965
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name1-but-3-ynylsulfonyl-3,6-dihydro-2H-pyridine
SMILESC#CCCS(=O)(=O)N1CC=CCC1
InChIInChI=1S/C9H13NO2S/c1-2-3-9-13(11,12)10-7-5-4-6-8-10/h1,4-5H,3,6-9H2
InChIKeyZUEQNZIJFVOGRD-UHFFFAOYSA-N
XLogP0.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-but-3-ynylsulfonylthiomorpholine
CID 130708755
N-[2-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)ethyl]propan-2-amine
CID 114411267
N-[2-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)ethyl]propan-1-amine
CID 114414040
4-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)aniline
CID 114407534
2-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)benzonitrile
CID 103947033
2-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]acetonitrile
CID 103947030
4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)benzonitrile
CID 113356691
1-(2,5-dihydropyrrol-1-ylsulfonylmethyl)cyclopropane-1-carbonitrile
CID 175807928
2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)pyrimidine
CID 114408721
1-(3-methylbutylsulfonyl)piperidine
CID 58689013
1-[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine
CID 114413955
N-[[1-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)piperidin-2-yl]methyl]ethanamine
CID 114414172

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynylsulfonyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-but-3-ynylsulfonyl-3,6-dihydro-2H-pyridine (CID 131101965) is 1-but-3-ynylsulfonyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-but-3-ynylsulfonyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-but-3-ynylsulfonyl-3,6-dihydro-2H-pyridine is C#CCCS(=O)(=O)N1CC=CCC1.
What is the InChIKey of 1-but-3-ynylsulfonyl-3,6-dihydro-2H-pyridine?
The InChIKey is ZUEQNZIJFVOGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-2-3-9-13(11,12)10-7-5-4-6-8-10/h1,4-5H,3,6-9H2.
What are the key properties of 1-but-3-ynylsulfonyl-3,6-dihydro-2H-pyridine?
1-but-3-ynylsulfonyl-3,6-dihydro-2H-pyridine has a molecular weight of 199.28 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynylsulfonyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 131101965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).