2,2-dimethyl-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]propanamide

C13H19NO2S — CID 162396809

IUPAC2,2-dimethyl-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]propanamide
SMILESCc1ccc([S@](C)(=O)=NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C13H19NO2S/c1-10-6-8-11(9-7-10)17(5,16)14-12(15)13(2,3)4/h6-9H,1-5H3/t17-/m0/s1
InChIKeyJOCCPQPFHVKNIQ-KRWDZBQOSA-N
MW253.37 g/mol
LogP3.02
Rot. Bonds1

About 2,2-dimethyl-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]propanamide

2,2-dimethyl-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]propanamide (PubChem CID 162396809) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2,2-dimethyl-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]propanamide
PubChem CID162396809
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2,2-dimethyl-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]propanamide
SMILESCc1ccc([S@](C)(=O)=NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C13H19NO2S/c1-10-6-8-11(9-7-10)17(5,16)14-12(15)13(2,3)4/h6-9H,1-5H3/t17-/m0/s1
InChIKeyJOCCPQPFHVKNIQ-KRWDZBQOSA-N
XLogP3.02
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]propanamide?
The IUPAC name of 2,2-dimethyl-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]propanamide (CID 162396809) is 2,2-dimethyl-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]propanamide is Cc1ccc([S@](C)(=O)=NC(=O)C(C)(C)C)cc1.
What is the InChIKey of 2,2-dimethyl-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]propanamide?
The InChIKey is JOCCPQPFHVKNIQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-10-6-8-11(9-7-10)17(5,16)14-12(15)13(2,3)4/h6-9H,1-5H3/t17-/m0/s1.
What are the key properties of 2,2-dimethyl-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]propanamide?
2,2-dimethyl-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]propanamide has a molecular weight of 253.37 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]propanamide is sourced from PubChem (CID 162396809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).