5-[(3,4-dichlorophenyl)sulfanylmethyl]-3-hydroxy-1H-pyridin-2-one

C12H9Cl2NO2S — CID 138542877

IUPAC5-[(3,4-dichlorophenyl)sulfanylmethyl]-3-hydroxy-1H-pyridin-2-one
SMILESO=c1[nH]cc(CSc2ccc(Cl)c(Cl)c2)cc1O
InChIInChI=1S/C12H9Cl2NO2S/c13-9-2-1-8(4-10(9)14)18-6-7-3-11(16)12(17)15-5-7/h1-5,16H,6H2,(H,15,17)
InChIKeyXFXFIUIYVQMRKS-UHFFFAOYSA-N
MW302.18 g/mol
LogP3.68
Rot. Bonds3

About 5-[(3,4-dichlorophenyl)sulfanylmethyl]-3-hydroxy-1H-pyridin-2-one

5-[(3,4-dichlorophenyl)sulfanylmethyl]-3-hydroxy-1H-pyridin-2-one (PubChem CID 138542877) has the molecular formula C12H9Cl2NO2S and a molecular weight of 302.18 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)sulfanylmethyl]-3-hydroxy-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)sulfanylmethyl]-3-hydroxy-1H-pyridin-2-one
PubChem CID138542877
Molecular FormulaC12H9Cl2NO2S
Molecular Weight302.18 g/mol
Exact Mass300.97
IUPAC Name5-[(3,4-dichlorophenyl)sulfanylmethyl]-3-hydroxy-1H-pyridin-2-one
SMILESO=c1[nH]cc(CSc2ccc(Cl)c(Cl)c2)cc1O
InChIInChI=1S/C12H9Cl2NO2S/c13-9-2-1-8(4-10(9)14)18-6-7-3-11(16)12(17)15-5-7/h1-5,16H,6H2,(H,15,17)
InChIKeyXFXFIUIYVQMRKS-UHFFFAOYSA-N
XLogP3.68
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)sulfanylmethyl]-3-hydroxy-1H-pyridin-2-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)sulfanylmethyl]-3-hydroxy-1H-pyridin-2-one (CID 138542877) is 5-[(3,4-dichlorophenyl)sulfanylmethyl]-3-hydroxy-1H-pyridin-2-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)sulfanylmethyl]-3-hydroxy-1H-pyridin-2-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)sulfanylmethyl]-3-hydroxy-1H-pyridin-2-one is O=c1[nH]cc(CSc2ccc(Cl)c(Cl)c2)cc1O.
What is the InChIKey of 5-[(3,4-dichlorophenyl)sulfanylmethyl]-3-hydroxy-1H-pyridin-2-one?
The InChIKey is XFXFIUIYVQMRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO2S/c13-9-2-1-8(4-10(9)14)18-6-7-3-11(16)12(17)15-5-7/h1-5,16H,6H2,(H,15,17).
What are the key properties of 5-[(3,4-dichlorophenyl)sulfanylmethyl]-3-hydroxy-1H-pyridin-2-one?
5-[(3,4-dichlorophenyl)sulfanylmethyl]-3-hydroxy-1H-pyridin-2-one has a molecular weight of 302.18 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)sulfanylmethyl]-3-hydroxy-1H-pyridin-2-one is sourced from PubChem (CID 138542877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).