2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)acetamide

C12H14INO3S — CID 9046010

IUPAC2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)acetamide
SMILESO=C(C[C@H]1CCS(=O)(=O)C1)Nc1cccc(I)c1
InChIInChI=1S/C12H14INO3S/c13-10-2-1-3-11(7-10)14-12(15)6-9-4-5-18(16,17)8-9/h1-3,7,9H,4-6,8H2,(H,14,15)/t9-/m1/s1
InChIKeyATPBGRDAKIXBGF-SECBINFHSA-N
MW379.22 g/mol
LogP2.05
Rot. Bonds3

About 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)acetamide

2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)acetamide (PubChem CID 9046010) has the molecular formula C12H14INO3S and a molecular weight of 379.22 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)acetamide.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)acetamide
PubChem CID9046010
Molecular FormulaC12H14INO3S
Molecular Weight379.22 g/mol
Exact Mass378.97
IUPAC Name2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)acetamide
SMILESO=C(C[C@H]1CCS(=O)(=O)C1)Nc1cccc(I)c1
InChIInChI=1S/C12H14INO3S/c13-10-2-1-3-11(7-10)14-12(15)6-9-4-5-18(16,17)8-9/h1-3,7,9H,4-6,8H2,(H,14,15)/t9-/m1/s1
InChIKeyATPBGRDAKIXBGF-SECBINFHSA-N
XLogP2.05
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.22
LogP ≤ 52.05
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

3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 4125020
N-(3-cyanophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9269904
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodo-4-methylphenyl)acetamide
CID 9047493
N-(3,4-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7115987
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-[methyl(propan-2-yl)amino]phenyl]acetamide
CID 95233739
N-(3-bromophenyl)-2-(1,1-dioxothian-4-yl)acetamide
CID 110862888
4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide
CID 9207165
3-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 40895078
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-(3-acetylphenyl)-2-(1,1-dioxothian-4-yl)acetamide
CID 110861049
N-(1,3-benzodioxol-5-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9042682

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)acetamide?
The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)acetamide (CID 9046010) is 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)acetamide.
What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)acetamide?
The canonical SMILES for 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)acetamide is O=C(C[C@H]1CCS(=O)(=O)C1)Nc1cccc(I)c1.
What is the InChIKey of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)acetamide?
The InChIKey is ATPBGRDAKIXBGF-SECBINFHSA-N. The full InChI is InChI=1S/C12H14INO3S/c13-10-2-1-3-11(7-10)14-12(15)6-9-4-5-18(16,17)8-9/h1-3,7,9H,4-6,8H2,(H,14,15)/t9-/m1/s1.
What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)acetamide?
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)acetamide has a molecular weight of 379.22 g/mol, XLogP of 2.05, 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-iodophenyl)acetamide is sourced from PubChem (CID 9046010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).