2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodo-4-methylphenyl)acetamide

C13H16INO3S — CID 9047493

IUPAC2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodo-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[C@H]2CCS(=O)(=O)C2)cc1I
InChIInChI=1S/C13H16INO3S/c1-9-2-3-11(7-12(9)14)15-13(16)6-10-4-5-19(17,18)8-10/h2-3,7,10H,4-6,8H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeyYCGNUIMCUNLBLR-SNVBAGLBSA-N
MW393.25 g/mol
LogP2.36
Rot. Bonds3

About 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodo-4-methylphenyl)acetamide

2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodo-4-methylphenyl)acetamide (PubChem CID 9047493) has the molecular formula C13H16INO3S and a molecular weight of 393.25 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodo-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodo-4-methylphenyl)acetamide
PubChem CID9047493
Molecular FormulaC13H16INO3S
Molecular Weight393.25 g/mol
Exact Mass392.99
IUPAC Name2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodo-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[C@H]2CCS(=O)(=O)C2)cc1I
InChIInChI=1S/C13H16INO3S/c1-9-2-3-11(7-12(9)14)15-13(16)6-10-4-5-19(17,18)8-10/h2-3,7,10H,4-6,8H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeyYCGNUIMCUNLBLR-SNVBAGLBSA-N
XLogP2.36
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.25
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7115987
N-(3-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7222844
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)acetamide
CID 9046010
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3-iodo-4-methylphenyl)acetamide
CID 80519865
N-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 16590105
N-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 55163078
N-(5-bromo-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 43806574
N-(1,3-benzodioxol-5-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9042682
4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 43649099
N-(4-amino-3-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 61239465
2-(1,1-dioxothiolan-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide
CID 63901139
4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide
CID 9207165

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodo-4-methylphenyl)acetamide?
The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodo-4-methylphenyl)acetamide (CID 9047493) is 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodo-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodo-4-methylphenyl)acetamide?
The canonical SMILES for 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodo-4-methylphenyl)acetamide is Cc1ccc(NC(=O)C[C@H]2CCS(=O)(=O)C2)cc1I.
What is the InChIKey of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodo-4-methylphenyl)acetamide?
The InChIKey is YCGNUIMCUNLBLR-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16INO3S/c1-9-2-3-11(7-12(9)14)15-13(16)6-10-4-5-19(17,18)8-10/h2-3,7,10H,4-6,8H2,1H3,(H,15,16)/t10-/m1/s1.
What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodo-4-methylphenyl)acetamide?
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodo-4-methylphenyl)acetamide has a molecular weight of 393.25 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodo-4-methylphenyl)acetamide is sourced from PubChem (CID 9047493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).