2-(2-acetyl-4-fluoro-5-methylphenyl)sulfanyl-N,N-dimethylacetamide

C13H16FNO2S — CID 114233846

IUPAC2-(2-acetyl-4-fluoro-5-methylphenyl)sulfanyl-N,N-dimethylacetamide
SMILESCC(=O)c1cc(F)c(C)cc1SCC(=O)N(C)C
InChIInChI=1S/C13H16FNO2S/c1-8-5-12(18-7-13(17)15(3)4)10(9(2)16)6-11(8)14/h5-6H,7H2,1-4H3
InChIKeyRCELYINROLADGJ-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.52
Rot. Bonds4

About 2-(2-acetyl-4-fluoro-5-methylphenyl)sulfanyl-N,N-dimethylacetamide

2-(2-acetyl-4-fluoro-5-methylphenyl)sulfanyl-N,N-dimethylacetamide (PubChem CID 114233846) has the molecular formula C13H16FNO2S and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-(2-acetyl-4-fluoro-5-methylphenyl)sulfanyl-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-(2-acetyl-4-fluoro-5-methylphenyl)sulfanyl-N,N-dimethylacetamide
PubChem CID114233846
Molecular FormulaC13H16FNO2S
Molecular Weight269.34 g/mol
Exact Mass269.09
IUPAC Name2-(2-acetyl-4-fluoro-5-methylphenyl)sulfanyl-N,N-dimethylacetamide
SMILESCC(=O)c1cc(F)c(C)cc1SCC(=O)N(C)C
InChIInChI=1S/C13H16FNO2S/c1-8-5-12(18-7-13(17)15(3)4)10(9(2)16)6-11(8)14/h5-6H,7H2,1-4H3
InChIKeyRCELYINROLADGJ-UHFFFAOYSA-N
XLogP2.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-4-fluoro-5-methylphenyl)sulfanyl-N,N-dimethylacetamide?
The IUPAC name of 2-(2-acetyl-4-fluoro-5-methylphenyl)sulfanyl-N,N-dimethylacetamide (CID 114233846) is 2-(2-acetyl-4-fluoro-5-methylphenyl)sulfanyl-N,N-dimethylacetamide.
What is the SMILES notation for 2-(2-acetyl-4-fluoro-5-methylphenyl)sulfanyl-N,N-dimethylacetamide?
The canonical SMILES for 2-(2-acetyl-4-fluoro-5-methylphenyl)sulfanyl-N,N-dimethylacetamide is CC(=O)c1cc(F)c(C)cc1SCC(=O)N(C)C.
What is the InChIKey of 2-(2-acetyl-4-fluoro-5-methylphenyl)sulfanyl-N,N-dimethylacetamide?
The InChIKey is RCELYINROLADGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2S/c1-8-5-12(18-7-13(17)15(3)4)10(9(2)16)6-11(8)14/h5-6H,7H2,1-4H3.
What are the key properties of 2-(2-acetyl-4-fluoro-5-methylphenyl)sulfanyl-N,N-dimethylacetamide?
2-(2-acetyl-4-fluoro-5-methylphenyl)sulfanyl-N,N-dimethylacetamide has a molecular weight of 269.34 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-4-fluoro-5-methylphenyl)sulfanyl-N,N-dimethylacetamide is sourced from PubChem (CID 114233846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).