3-[(2S)-2-benzylsulfonylbut-3-en-2-yl]pyridine

C16H17NO2S — CID 166439241

IUPAC3-[(2S)-2-benzylsulfonylbut-3-en-2-yl]pyridine
SMILESC=C[C@@](C)(c1cccnc1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H17NO2S/c1-3-16(2,15-10-7-11-17-12-15)20(18,19)13-14-8-5-4-6-9-14/h3-12H,1,13H2,2H3/t16-/m0/s1
InChIKeyBLQTYPOFMFIQOP-INIZCTEOSA-N
MW287.38 g/mol
LogP3.10
Rot. Bonds5

About 3-[(2S)-2-benzylsulfonylbut-3-en-2-yl]pyridine

3-[(2S)-2-benzylsulfonylbut-3-en-2-yl]pyridine (PubChem CID 166439241) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-[(2S)-2-benzylsulfonylbut-3-en-2-yl]pyridine.

Molecular Properties

Compound Name3-[(2S)-2-benzylsulfonylbut-3-en-2-yl]pyridine
PubChem CID166439241
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name3-[(2S)-2-benzylsulfonylbut-3-en-2-yl]pyridine
SMILESC=C[C@@](C)(c1cccnc1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H17NO2S/c1-3-16(2,15-10-7-11-17-12-15)20(18,19)13-14-8-5-4-6-9-14/h3-12H,1,13H2,2H3/t16-/m0/s1
InChIKeyBLQTYPOFMFIQOP-INIZCTEOSA-N
XLogP3.10
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1,1-bis(benzenesulfonyl)but-3-enyl]pyridine
CID 86034607
2-(benzenesulfonyl)but-3-en-2-ylbenzene
CID 134900402
1-phenyl-1-pyridin-3-ylbut-3-en-1-ol
CID 13193271
2-(methylamino)-2-pyridin-3-ylpropanoic acid
CID 43753628
N-methyl-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 47121805
2-methyl-2-pyridin-3-ylpropane-1,3-diol
CID 130130273
2-(benzylamino)-2-pyridin-3-ylpropanamide
CID 54891500
1-amino-1-benzylsulfonylethanol
CID 154095200
2-bromo-2-pyridin-3-ylpropanal
CID 174678560
(2S)-2-pyridin-3-ylbutan-2-amine
CID 93358668
3-hydroxy-3-methyl-2-phenyl-2-pyridin-3-ylpentanoic acid
CID 68961783
2-(2-methylbutan-2-ylamino)-2-pyridin-3-ylpropanoic acid
CID 114990173

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-benzylsulfonylbut-3-en-2-yl]pyridine?
The IUPAC name of 3-[(2S)-2-benzylsulfonylbut-3-en-2-yl]pyridine (CID 166439241) is 3-[(2S)-2-benzylsulfonylbut-3-en-2-yl]pyridine.
What is the SMILES notation for 3-[(2S)-2-benzylsulfonylbut-3-en-2-yl]pyridine?
The canonical SMILES for 3-[(2S)-2-benzylsulfonylbut-3-en-2-yl]pyridine is C=C[C@@](C)(c1cccnc1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 3-[(2S)-2-benzylsulfonylbut-3-en-2-yl]pyridine?
The InChIKey is BLQTYPOFMFIQOP-INIZCTEOSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-3-16(2,15-10-7-11-17-12-15)20(18,19)13-14-8-5-4-6-9-14/h3-12H,1,13H2,2H3/t16-/m0/s1.
What are the key properties of 3-[(2S)-2-benzylsulfonylbut-3-en-2-yl]pyridine?
3-[(2S)-2-benzylsulfonylbut-3-en-2-yl]pyridine has a molecular weight of 287.38 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-benzylsulfonylbut-3-en-2-yl]pyridine is sourced from PubChem (CID 166439241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).