N-(1,1-dioxothiolan-3-yl)carbamoyl iodide

C5H8INO3S — CID 126633838

IUPACN-(1,1-dioxothiolan-3-yl)carbamoyl iodide
SMILESO=C(I)NC1CCS(=O)(=O)C1
InChIInChI=1S/C5H8INO3S/c6-5(8)7-4-1-2-11(9,10)3-4/h4H,1-3H2,(H,7,8)
InChIKeyYACNIGHOEHBBOS-UHFFFAOYSA-N
MW289.09 g/mol
LogP0.32
Rot. Bonds1

About N-(1,1-dioxothiolan-3-yl)carbamoyl iodide

N-(1,1-dioxothiolan-3-yl)carbamoyl iodide (PubChem CID 126633838) has the molecular formula C5H8INO3S and a molecular weight of 289.09 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)carbamoyl iodide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)carbamoyl iodide
PubChem CID126633838
Molecular FormulaC5H8INO3S
Molecular Weight289.09 g/mol
Exact Mass288.93
IUPAC NameN-(1,1-dioxothiolan-3-yl)carbamoyl iodide
SMILESO=C(I)NC1CCS(=O)(=O)C1
InChIInChI=1S/C5H8INO3S/c6-5(8)7-4-1-2-11(9,10)3-4/h4H,1-3H2,(H,7,8)
InChIKeyYACNIGHOEHBBOS-UHFFFAOYSA-N
XLogP0.32
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.09
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858
N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108526860
N-[(3S)-1,1-dioxothiolan-3-yl]-2-iodoacetamide
CID 9196310
methyl N-(1,1-dioxothiolan-3-yl)carbamate
CID 2999519
3-[(3R)-1,1-dioxothiolan-3-yl]-1,1-dimethylurea
CID 7361259
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)propanamide
CID 78972072
N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide
CID 3806585
N-(1,1-dioxothiolan-3-yl)butanamide
CID 18573523
1-[(1,1-dioxothiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095028
1-[(3R)-1,1-dioxothiolan-3-yl]-3-piperidin-4-ylurea
CID 129409749

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)carbamoyl iodide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)carbamoyl iodide (CID 126633838) is N-(1,1-dioxothiolan-3-yl)carbamoyl iodide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)carbamoyl iodide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)carbamoyl iodide is O=C(I)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)carbamoyl iodide?
The InChIKey is YACNIGHOEHBBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8INO3S/c6-5(8)7-4-1-2-11(9,10)3-4/h4H,1-3H2,(H,7,8).
What are the key properties of N-(1,1-dioxothiolan-3-yl)carbamoyl iodide?
N-(1,1-dioxothiolan-3-yl)carbamoyl iodide has a molecular weight of 289.09 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)carbamoyl iodide is sourced from PubChem (CID 126633838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).