N-ethyl-2-(4-formyl-2-nitrophenyl)sulfanylacetamide

C11H12N2O4S — CID 114234644

IUPACN-ethyl-2-(4-formyl-2-nitrophenyl)sulfanylacetamide
SMILESCCNC(=O)CSc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O4S/c1-2-12-11(15)7-18-10-4-3-8(6-14)5-9(10)13(16)17/h3-6H,2,7H2,1H3,(H,12,15)
InChIKeyRARINIVIAVPXTF-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.64
Rot. Bonds6

About N-ethyl-2-(4-formyl-2-nitrophenyl)sulfanylacetamide

N-ethyl-2-(4-formyl-2-nitrophenyl)sulfanylacetamide (PubChem CID 114234644) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is N-ethyl-2-(4-formyl-2-nitrophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-ethyl-2-(4-formyl-2-nitrophenyl)sulfanylacetamide
PubChem CID114234644
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC NameN-ethyl-2-(4-formyl-2-nitrophenyl)sulfanylacetamide
SMILESCCNC(=O)CSc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O4S/c1-2-12-11(15)7-18-10-4-3-8(6-14)5-9(10)13(16)17/h3-6H,2,7H2,1H3,(H,12,15)
InChIKeyRARINIVIAVPXTF-UHFFFAOYSA-N
XLogP1.64
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-formyl-2-nitrophenyl)sulfanylacetic acid
CID 597325
4-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 119504819
4-(2-methoxyethylsulfanyl)-3-nitrobenzaldehyde
CID 63803385
N-ethyl-3-(5-formyl-2-nitrophenoxy)propanamide
CID 62326492
N-(4-formyl-2-nitrophenyl)propanamide
CID 57037732
1-ethyl-3-[(E)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]thiourea
CID 39378546
N-but-2-ynyl-2-(4-chloro-2-nitrophenyl)sulfanylacetamide
CID 75520770
N-ethyl-2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylacetamide
CID 114234794
N-hexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55342281
3-nitro-4-(pentan-3-ylamino)benzaldehyde
CID 78907021
4-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26456976
(4-formyl-2-nitrophenyl) N,N-dimethylcarbamodithioate
CID 9111101

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(4-formyl-2-nitrophenyl)sulfanylacetamide?
The IUPAC name of N-ethyl-2-(4-formyl-2-nitrophenyl)sulfanylacetamide (CID 114234644) is N-ethyl-2-(4-formyl-2-nitrophenyl)sulfanylacetamide.
What is the SMILES notation for N-ethyl-2-(4-formyl-2-nitrophenyl)sulfanylacetamide?
The canonical SMILES for N-ethyl-2-(4-formyl-2-nitrophenyl)sulfanylacetamide is CCNC(=O)CSc1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-2-(4-formyl-2-nitrophenyl)sulfanylacetamide?
The InChIKey is RARINIVIAVPXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-2-12-11(15)7-18-10-4-3-8(6-14)5-9(10)13(16)17/h3-6H,2,7H2,1H3,(H,12,15).
What are the key properties of N-ethyl-2-(4-formyl-2-nitrophenyl)sulfanylacetamide?
N-ethyl-2-(4-formyl-2-nitrophenyl)sulfanylacetamide has a molecular weight of 268.29 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(4-formyl-2-nitrophenyl)sulfanylacetamide is sourced from PubChem (CID 114234644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).