6-[2-chloro-4-(methylsulfanylmethoxy)phenyl]-1,3-dimethyl-3,4-dihydropyridin-2-one

C15H18ClNO2S — CID 153451878

IUPAC6-[2-chloro-4-(methylsulfanylmethoxy)phenyl]-1,3-dimethyl-3,4-dihydropyridin-2-one
SMILESCSCOc1ccc(C2=CCC(C)C(=O)N2C)c(Cl)c1
InChIInChI=1S/C15H18ClNO2S/c1-10-4-7-14(17(2)15(10)18)12-6-5-11(8-13(12)16)19-9-20-3/h5-8,10H,4,9H2,1-3H3
InChIKeyLVPUMWYGOQDYCC-UHFFFAOYSA-N
MW311.83 g/mol
LogP3.88
Rot. Bonds4

About 6-[2-chloro-4-(methylsulfanylmethoxy)phenyl]-1,3-dimethyl-3,4-dihydropyridin-2-one

6-[2-chloro-4-(methylsulfanylmethoxy)phenyl]-1,3-dimethyl-3,4-dihydropyridin-2-one (PubChem CID 153451878) has the molecular formula C15H18ClNO2S and a molecular weight of 311.83 g/mol. Its IUPAC name is 6-[2-chloro-4-(methylsulfanylmethoxy)phenyl]-1,3-dimethyl-3,4-dihydropyridin-2-one.

Molecular Properties

Compound Name6-[2-chloro-4-(methylsulfanylmethoxy)phenyl]-1,3-dimethyl-3,4-dihydropyridin-2-one
PubChem CID153451878
Molecular FormulaC15H18ClNO2S
Molecular Weight311.83 g/mol
Exact Mass311.07
IUPAC Name6-[2-chloro-4-(methylsulfanylmethoxy)phenyl]-1,3-dimethyl-3,4-dihydropyridin-2-one
SMILESCSCOc1ccc(C2=CCC(C)C(=O)N2C)c(Cl)c1
InChIInChI=1S/C15H18ClNO2S/c1-10-4-7-14(17(2)15(10)18)12-6-5-11(8-13(12)16)19-9-20-3/h5-8,10H,4,9H2,1-3H3
InChIKeyLVPUMWYGOQDYCC-UHFFFAOYSA-N
XLogP3.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(methylsulfanylmethoxy)phenyl]-1,3-dimethyl-3,4-dihydropyridin-2-one?
The IUPAC name of 6-[2-chloro-4-(methylsulfanylmethoxy)phenyl]-1,3-dimethyl-3,4-dihydropyridin-2-one (CID 153451878) is 6-[2-chloro-4-(methylsulfanylmethoxy)phenyl]-1,3-dimethyl-3,4-dihydropyridin-2-one.
What is the SMILES notation for 6-[2-chloro-4-(methylsulfanylmethoxy)phenyl]-1,3-dimethyl-3,4-dihydropyridin-2-one?
The canonical SMILES for 6-[2-chloro-4-(methylsulfanylmethoxy)phenyl]-1,3-dimethyl-3,4-dihydropyridin-2-one is CSCOc1ccc(C2=CCC(C)C(=O)N2C)c(Cl)c1.
What is the InChIKey of 6-[2-chloro-4-(methylsulfanylmethoxy)phenyl]-1,3-dimethyl-3,4-dihydropyridin-2-one?
The InChIKey is LVPUMWYGOQDYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2S/c1-10-4-7-14(17(2)15(10)18)12-6-5-11(8-13(12)16)19-9-20-3/h5-8,10H,4,9H2,1-3H3.
What are the key properties of 6-[2-chloro-4-(methylsulfanylmethoxy)phenyl]-1,3-dimethyl-3,4-dihydropyridin-2-one?
6-[2-chloro-4-(methylsulfanylmethoxy)phenyl]-1,3-dimethyl-3,4-dihydropyridin-2-one has a molecular weight of 311.83 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-4-(methylsulfanylmethoxy)phenyl]-1,3-dimethyl-3,4-dihydropyridin-2-one is sourced from PubChem (CID 153451878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).