(Z)-3-methylsulfanyl-1-pyridin-3-ylbut-2-en-1-one;1-pyridin-3-ylethanone

C17H18N2O2S — CID 159777179

IUPAC(Z)-3-methylsulfanyl-1-pyridin-3-ylbut-2-en-1-one;1-pyridin-3-ylethanone
SMILESCC(=O)c1cccnc1.CS/C(C)=C\C(=O)c1cccnc1
InChIInChI=1S/C10H11NOS.C7H7NO/c1-8(13-2)6-10(12)9-4-3-5-11-7-9;1-6(9)7-3-2-4-8-5-7/h3-7H,1-2H3;2-5H,1H3/b8-6-;
InChIKeyNGWWVMPRBSNRCW-PHZXCRFESA-N
MW314.41 g/mol
LogP3.82
Rot. Bonds4

About (Z)-3-methylsulfanyl-1-pyridin-3-ylbut-2-en-1-one;1-pyridin-3-ylethanone

(Z)-3-methylsulfanyl-1-pyridin-3-ylbut-2-en-1-one;1-pyridin-3-ylethanone (PubChem CID 159777179) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is (Z)-3-methylsulfanyl-1-pyridin-3-ylbut-2-en-1-one;1-pyridin-3-ylethanone.

Molecular Properties

Compound Name(Z)-3-methylsulfanyl-1-pyridin-3-ylbut-2-en-1-one;1-pyridin-3-ylethanone
PubChem CID159777179
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name(Z)-3-methylsulfanyl-1-pyridin-3-ylbut-2-en-1-one;1-pyridin-3-ylethanone
SMILESCC(=O)c1cccnc1.CS/C(C)=C\C(=O)c1cccnc1
InChIInChI=1S/C10H11NOS.C7H7NO/c1-8(13-2)6-10(12)9-4-3-5-11-7-9;1-6(9)7-3-2-4-8-5-7/h3-7H,1-2H3;2-5H,1H3/b8-6-;
InChIKeyNGWWVMPRBSNRCW-PHZXCRFESA-N
XLogP3.82
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-3-methylsulfanyl-1-pyridin-3-ylbut-2-en-1-one;1-pyridin-3-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

1-pyridin-3-ylethanone;hydrochloride
CID 69233376
formonitrile;1-pyridin-3-ylethanone
CID 174750729
3-(2-methoxyanilino)-1-pyridin-3-ylbut-2-en-1-one
CID 23988711
1,3-diphenyl-5-pyridin-3-ylpent-2-ene-1,5-dione
CID 4267792
4-oxo-4-pyridin-3-ylbut-2-enoic acid
CID 53427422
(Z)-4-oxo-4-pyridin-3-ylbut-2-enoic acid
CID 167311390
2-amino-3-methylsulfanyl-1-pyridin-3-ylprop-2-en-1-one
CID 174924357
3-hydroxy-3-pyridin-3-yl-1-pyridin-4-ylprop-2-en-1-one
CID 139178157
dimethyl carbonate;methyl 3-oxo-3-pyridin-3-ylpropanoate;1-pyridin-3-ylethanone
CID 160688200
N-[4-(3-oxo-3-pyridin-3-ylprop-1-enyl)phenyl]acetamide
CID 622324
1-(5-pyridin-3-yl-3-pyridinyl)ethanone
CID 20802831
2-hydroxyimino-1-pyridin-3-ylethanone;hydroiodide
CID 173406298

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methylsulfanyl-1-pyridin-3-ylbut-2-en-1-one;1-pyridin-3-ylethanone?
The IUPAC name of (Z)-3-methylsulfanyl-1-pyridin-3-ylbut-2-en-1-one;1-pyridin-3-ylethanone (CID 159777179) is (Z)-3-methylsulfanyl-1-pyridin-3-ylbut-2-en-1-one;1-pyridin-3-ylethanone.
What is the SMILES notation for (Z)-3-methylsulfanyl-1-pyridin-3-ylbut-2-en-1-one;1-pyridin-3-ylethanone?
The canonical SMILES for (Z)-3-methylsulfanyl-1-pyridin-3-ylbut-2-en-1-one;1-pyridin-3-ylethanone is CC(=O)c1cccnc1.CS/C(C)=C\C(=O)c1cccnc1.
What is the InChIKey of (Z)-3-methylsulfanyl-1-pyridin-3-ylbut-2-en-1-one;1-pyridin-3-ylethanone?
The InChIKey is NGWWVMPRBSNRCW-PHZXCRFESA-N. The full InChI is InChI=1S/C10H11NOS.C7H7NO/c1-8(13-2)6-10(12)9-4-3-5-11-7-9;1-6(9)7-3-2-4-8-5-7/h3-7H,1-2H3;2-5H,1H3/b8-6-;.
What are the key properties of (Z)-3-methylsulfanyl-1-pyridin-3-ylbut-2-en-1-one;1-pyridin-3-ylethanone?
(Z)-3-methylsulfanyl-1-pyridin-3-ylbut-2-en-1-one;1-pyridin-3-ylethanone has a molecular weight of 314.41 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methylsulfanyl-1-pyridin-3-ylbut-2-en-1-one;1-pyridin-3-ylethanone is sourced from PubChem (CID 159777179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).