N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylnitrous amide

C10H10N2O3S — CID 7360469

IUPACN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylnitrous amide
SMILESO=NN(c1ccccc1)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C10H10N2O3S/c13-11-12(9-4-2-1-3-5-9)10-6-7-16(14,15)8-10/h1-7,10H,8H2/t10-/m0/s1
InChIKeyCHDRKXLGYLONOZ-JTQLQIEISA-N
MW238.27 g/mol
LogP1.49
Rot. Bonds3

About N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylnitrous amide

N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylnitrous amide (PubChem CID 7360469) has the molecular formula C10H10N2O3S and a molecular weight of 238.27 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylnitrous amide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylnitrous amide
PubChem CID7360469
Molecular FormulaC10H10N2O3S
Molecular Weight238.27 g/mol
Exact Mass238.04
IUPAC NameN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylnitrous amide
SMILESO=NN(c1ccccc1)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C10H10N2O3S/c13-11-12(9-4-2-1-3-5-9)10-6-7-16(14,15)8-10/h1-7,10H,8H2/t10-/m0/s1
InChIKeyCHDRKXLGYLONOZ-JTQLQIEISA-N
XLogP1.49
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(3-methylphenyl)nitrous amide
CID 21206467
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylbenzamide
CID 1382277
4-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylbenzenesulfonamide
CID 4628212
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylpropanamide
CID 6619989
ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylcarbamate
CID 102566492
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluoro-N-phenylbenzamide
CID 3111985
N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzenesulfonamide
CID 27307815
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylpentanamide
CID 40505612
5-chloro-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methyl-N-phenylbenzenesulfonamide
CID 129400571
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide
CID 18880283
N-(4-bromophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide
CID 2228824
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenyl-2-(trifluoromethyl)benzamide
CID 40505646

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylnitrous amide?
The IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylnitrous amide (CID 7360469) is N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylnitrous amide.
What is the SMILES notation for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylnitrous amide?
The canonical SMILES for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylnitrous amide is O=NN(c1ccccc1)[C@H]1C=CS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylnitrous amide?
The InChIKey is CHDRKXLGYLONOZ-JTQLQIEISA-N. The full InChI is InChI=1S/C10H10N2O3S/c13-11-12(9-4-2-1-3-5-9)10-6-7-16(14,15)8-10/h1-7,10H,8H2/t10-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylnitrous amide?
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylnitrous amide has a molecular weight of 238.27 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylnitrous amide is sourced from PubChem (CID 7360469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).