6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-ethyl-3-methylpyridin-2-one

C16H18BrNO2S — CID 148519544

IUPAC6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-ethyl-3-methylpyridin-2-one
SMILESCCn1c(-c2ccc(OCSC)cc2Br)ccc(C)c1=O
InChIInChI=1S/C16H18BrNO2S/c1-4-18-15(8-5-11(2)16(18)19)13-7-6-12(9-14(13)17)20-10-21-3/h5-9H,4,10H2,1-3H3
InChIKeyHMWLLLOJOAMIEC-UHFFFAOYSA-N
MW368.30 g/mol
LogP4.31
Rot. Bonds5

About 6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-ethyl-3-methylpyridin-2-one

6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-ethyl-3-methylpyridin-2-one (PubChem CID 148519544) has the molecular formula C16H18BrNO2S and a molecular weight of 368.30 g/mol. Its IUPAC name is 6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-ethyl-3-methylpyridin-2-one.

Molecular Properties

Compound Name6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-ethyl-3-methylpyridin-2-one
PubChem CID148519544
Molecular FormulaC16H18BrNO2S
Molecular Weight368.30 g/mol
Exact Mass367.02
IUPAC Name6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-ethyl-3-methylpyridin-2-one
SMILESCCn1c(-c2ccc(OCSC)cc2Br)ccc(C)c1=O
InChIInChI=1S/C16H18BrNO2S/c1-4-18-15(8-5-11(2)16(18)19)13-7-6-12(9-14(13)17)20-10-21-3/h5-9H,4,10H2,1-3H3
InChIKeyHMWLLLOJOAMIEC-UHFFFAOYSA-N
XLogP4.31
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bromo-4-(methylsulfanylmethoxy)phenyl]-1-ethyl-3-methylpyridin-2-one?
The IUPAC name of 6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-ethyl-3-methylpyridin-2-one (CID 148519544) is 6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-ethyl-3-methylpyridin-2-one.
What is the SMILES notation for 6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-ethyl-3-methylpyridin-2-one?
The canonical SMILES for 6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-ethyl-3-methylpyridin-2-one is CCn1c(-c2ccc(OCSC)cc2Br)ccc(C)c1=O.
What is the InChIKey of 6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-ethyl-3-methylpyridin-2-one?
The InChIKey is HMWLLLOJOAMIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2S/c1-4-18-15(8-5-11(2)16(18)19)13-7-6-12(9-14(13)17)20-10-21-3/h5-9H,4,10H2,1-3H3.
What are the key properties of 6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-ethyl-3-methylpyridin-2-one?
6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-ethyl-3-methylpyridin-2-one has a molecular weight of 368.30 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-ethyl-3-methylpyridin-2-one is sourced from PubChem (CID 148519544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).