N-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide

C14H19NO3S — CID 16590105

IUPACN-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1cc(C)cc(NC(=O)CC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H19NO3S/c1-10-5-11(2)7-13(6-10)15-14(16)8-12-3-4-19(17,18)9-12/h5-7,12H,3-4,8-9H2,1-2H3,(H,15,16)
InChIKeyRCJMDWPOVCBCEI-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.07
Rot. Bonds3

About N-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide

N-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 16590105) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID16590105
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC NameN-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1cc(C)cc(NC(=O)CC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H19NO3S/c1-10-5-11(2)7-13(6-10)15-14(16)8-12-3-4-19(17,18)9-12/h5-7,12H,3-4,8-9H2,1-2H3,(H,15,16)
InChIKeyRCJMDWPOVCBCEI-UHFFFAOYSA-N
XLogP2.07
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7115987
1-(3,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47194881
N-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 55163078
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodo-4-methylphenyl)acetamide
CID 9047493
N-(3-bromo-5-methylphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide
CID 110426523
N-(3-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7222844
N-(5-bromo-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 43806574
4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 43649099
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)acetamide
CID 9046010
N-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 42917926
N-(3,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 29112590
2-(1,1-dioxothiolan-3-yl)-N-(4-hydroxy-2,5-dimethylphenyl)acetamide
CID 106834709

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide (CID 16590105) is N-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide is Cc1cc(C)cc(NC(=O)CC2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is RCJMDWPOVCBCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10-5-11(2)7-13(6-10)15-14(16)8-12-3-4-19(17,18)9-12/h5-7,12H,3-4,8-9H2,1-2H3,(H,15,16).
What are the key properties of N-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide?
N-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 281.38 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 16590105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).