3,5-dimethyl-2-(phenylsulfanylmethyl)-1H-pyridin-4-one

C14H15NOS — CID 94830051

IUPAC3,5-dimethyl-2-(phenylsulfanylmethyl)-1H-pyridin-4-one
SMILESCc1c[nH]c(CSc2ccccc2)c(C)c1=O
InChIInChI=1S/C14H15NOS/c1-10-8-15-13(11(2)14(10)16)9-17-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,15,16)
InChIKeyLRVQZALAHAJLST-UHFFFAOYSA-N
MW245.35 g/mol
LogP3.28
Rot. Bonds3

About 3,5-dimethyl-2-(phenylsulfanylmethyl)-1H-pyridin-4-one

3,5-dimethyl-2-(phenylsulfanylmethyl)-1H-pyridin-4-one (PubChem CID 94830051) has the molecular formula C14H15NOS and a molecular weight of 245.35 g/mol. Its IUPAC name is 3,5-dimethyl-2-(phenylsulfanylmethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name3,5-dimethyl-2-(phenylsulfanylmethyl)-1H-pyridin-4-one
PubChem CID94830051
Molecular FormulaC14H15NOS
Molecular Weight245.35 g/mol
Exact Mass245.09
IUPAC Name3,5-dimethyl-2-(phenylsulfanylmethyl)-1H-pyridin-4-one
SMILESCc1c[nH]c(CSc2ccccc2)c(C)c1=O
InChIInChI=1S/C14H15NOS/c1-10-8-15-13(11(2)14(10)16)9-17-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,15,16)
InChIKeyLRVQZALAHAJLST-UHFFFAOYSA-N
XLogP3.28
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-(phenylsulfanylmethyl)-1H-pyridin-4-one?
The IUPAC name of 3,5-dimethyl-2-(phenylsulfanylmethyl)-1H-pyridin-4-one (CID 94830051) is 3,5-dimethyl-2-(phenylsulfanylmethyl)-1H-pyridin-4-one.
What is the SMILES notation for 3,5-dimethyl-2-(phenylsulfanylmethyl)-1H-pyridin-4-one?
The canonical SMILES for 3,5-dimethyl-2-(phenylsulfanylmethyl)-1H-pyridin-4-one is Cc1c[nH]c(CSc2ccccc2)c(C)c1=O.
What is the InChIKey of 3,5-dimethyl-2-(phenylsulfanylmethyl)-1H-pyridin-4-one?
The InChIKey is LRVQZALAHAJLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NOS/c1-10-8-15-13(11(2)14(10)16)9-17-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,15,16).
What are the key properties of 3,5-dimethyl-2-(phenylsulfanylmethyl)-1H-pyridin-4-one?
3,5-dimethyl-2-(phenylsulfanylmethyl)-1H-pyridin-4-one has a molecular weight of 245.35 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-(phenylsulfanylmethyl)-1H-pyridin-4-one is sourced from PubChem (CID 94830051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).