(E)-4-(benzenesulfonyl)-3-methylsulfanyl-1-pyridin-2-ylbut-2-en-1-one

C16H15NO3S2 — CID 134881401

IUPAC(E)-4-(benzenesulfonyl)-3-methylsulfanyl-1-pyridin-2-ylbut-2-en-1-one
SMILESCS/C(=C/C(=O)c1ccccn1)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H15NO3S2/c1-21-13(11-16(18)15-9-5-6-10-17-15)12-22(19,20)14-7-3-2-4-8-14/h2-11H,12H2,1H3/b13-11+
InChIKeyWIJWPHBYCQNXPN-ACCUITESSA-N
MW333.43 g/mol
LogP2.99
Rot. Bonds6

About (E)-4-(benzenesulfonyl)-3-methylsulfanyl-1-pyridin-2-ylbut-2-en-1-one

(E)-4-(benzenesulfonyl)-3-methylsulfanyl-1-pyridin-2-ylbut-2-en-1-one (PubChem CID 134881401) has the molecular formula C16H15NO3S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is (E)-4-(benzenesulfonyl)-3-methylsulfanyl-1-pyridin-2-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(benzenesulfonyl)-3-methylsulfanyl-1-pyridin-2-ylbut-2-en-1-one
PubChem CID134881401
Molecular FormulaC16H15NO3S2
Molecular Weight333.43 g/mol
Exact Mass333.05
IUPAC Name(E)-4-(benzenesulfonyl)-3-methylsulfanyl-1-pyridin-2-ylbut-2-en-1-one
SMILESCS/C(=C/C(=O)c1ccccn1)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H15NO3S2/c1-21-13(11-16(18)15-9-5-6-10-17-15)12-22(19,20)14-7-3-2-4-8-14/h2-11H,12H2,1H3/b13-11+
InChIKeyWIJWPHBYCQNXPN-ACCUITESSA-N
XLogP2.99
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(benzenesulfonyl)-3-methylsulfanyl-1-pyridin-2-ylbut-2-en-1-one?
The IUPAC name of (E)-4-(benzenesulfonyl)-3-methylsulfanyl-1-pyridin-2-ylbut-2-en-1-one (CID 134881401) is (E)-4-(benzenesulfonyl)-3-methylsulfanyl-1-pyridin-2-ylbut-2-en-1-one.
What is the SMILES notation for (E)-4-(benzenesulfonyl)-3-methylsulfanyl-1-pyridin-2-ylbut-2-en-1-one?
The canonical SMILES for (E)-4-(benzenesulfonyl)-3-methylsulfanyl-1-pyridin-2-ylbut-2-en-1-one is CS/C(=C/C(=O)c1ccccn1)CS(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-4-(benzenesulfonyl)-3-methylsulfanyl-1-pyridin-2-ylbut-2-en-1-one?
The InChIKey is WIJWPHBYCQNXPN-ACCUITESSA-N. The full InChI is InChI=1S/C16H15NO3S2/c1-21-13(11-16(18)15-9-5-6-10-17-15)12-22(19,20)14-7-3-2-4-8-14/h2-11H,12H2,1H3/b13-11+.
What are the key properties of (E)-4-(benzenesulfonyl)-3-methylsulfanyl-1-pyridin-2-ylbut-2-en-1-one?
(E)-4-(benzenesulfonyl)-3-methylsulfanyl-1-pyridin-2-ylbut-2-en-1-one has a molecular weight of 333.43 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(benzenesulfonyl)-3-methylsulfanyl-1-pyridin-2-ylbut-2-en-1-one is sourced from PubChem (CID 134881401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).