5-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide

C10H12ClNO4S — CID 82108858

IUPAC5-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc(CCl)o1
InChIInChI=1S/C10H12ClNO4S/c11-5-8-1-2-9(16-8)10(13)12-7-3-4-17(14,15)6-7/h1-2,7H,3-6H2,(H,12,13)
InChIKeyCSXVBYCGIPZCGU-UHFFFAOYSA-N
MW277.73 g/mol
LogP0.94
Rot. Bonds3

About 5-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide

5-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide (PubChem CID 82108858) has the molecular formula C10H12ClNO4S and a molecular weight of 277.73 g/mol. Its IUPAC name is 5-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide
PubChem CID82108858
Molecular FormulaC10H12ClNO4S
Molecular Weight277.73 g/mol
Exact Mass277.02
IUPAC Name5-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc(CCl)o1
InChIInChI=1S/C10H12ClNO4S/c11-5-8-1-2-9(16-8)10(13)12-7-3-4-17(14,15)6-7/h1-2,7H,3-6H2,(H,12,13)
InChIKeyCSXVBYCGIPZCGU-UHFFFAOYSA-N
XLogP0.94
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 45148387
5-[(4-chloro-3-methylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide
CID 45147566
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]furan-2-carboxamide
CID 35333649
3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 43156321
N-[(3R)-1,1-dioxothiolan-3-yl]-6-ethyl-4-oxochromene-2-carboxamide
CID 40643679
2-amino-N-(1,1-dioxothiolan-3-yl)-5-methylbenzamide
CID 62073959
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate
CID 7468728
5-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120821087
N-(1,1-dioxothiolan-3-yl)-2,6-dihydroxybenzamide
CID 103749000
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 8857975

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide?
The IUPAC name of 5-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide (CID 82108858) is 5-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide.
What is the SMILES notation for 5-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide?
The canonical SMILES for 5-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide is O=C(NC1CCS(=O)(=O)C1)c1ccc(CCl)o1.
What is the InChIKey of 5-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide?
The InChIKey is CSXVBYCGIPZCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO4S/c11-5-8-1-2-9(16-8)10(13)12-7-3-4-17(14,15)6-7/h1-2,7H,3-6H2,(H,12,13).
What are the key properties of 5-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide?
5-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide has a molecular weight of 277.73 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide is sourced from PubChem (CID 82108858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).