N-(4-ethyl-2-sulfanylbenzoyl)ethenamine oxide

C11H13NO2S — CID 163919178

IUPACN-(4-ethyl-2-sulfanylbenzoyl)ethenamine oxide
SMILESC=C[NH+]([O-])C(=O)c1ccc(CC)cc1S
InChIInChI=1S/C11H13NO2S/c1-3-8-5-6-9(10(15)7-8)11(13)12(14)4-2/h4-7,12,15H,2-3H2,1H3
InChIKeyQYXMVLOCRSUQBA-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.20
Rot. Bonds3

About N-(4-ethyl-2-sulfanylbenzoyl)ethenamine oxide

N-(4-ethyl-2-sulfanylbenzoyl)ethenamine oxide (PubChem CID 163919178) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is N-(4-ethyl-2-sulfanylbenzoyl)ethenamine oxide.

Molecular Properties

Compound NameN-(4-ethyl-2-sulfanylbenzoyl)ethenamine oxide
PubChem CID163919178
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC NameN-(4-ethyl-2-sulfanylbenzoyl)ethenamine oxide
SMILESC=C[NH+]([O-])C(=O)c1ccc(CC)cc1S
InChIInChI=1S/C11H13NO2S/c1-3-8-5-6-9(10(15)7-8)11(13)12(14)4-2/h4-7,12,15H,2-3H2,1H3
InChIKeyQYXMVLOCRSUQBA-UHFFFAOYSA-N
XLogP1.20
TPSA44.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-2-sulfanylbenzamide
CID 145411190
ethyl 4-(3-oxopropyl)-2-sulfanylbenzoate
CID 134642627
2-(5-ethyl-2-sulfanylphenyl)acetic acid
CID 91874058
1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-1-one
CID 71048144
(2,5-diethylbenzoyl) 2,5-diethylbenzoate
CID 150438529
4-bromo-N-(4-ethylphenyl)-2-sulfanylbenzamide
CID 107021257
N-[(4-methyl-3-sulfanylphenyl)methyl]propanamide
CID 91363182
methyl 4-ethyl-2-ethylsulfanylbenzoate
CID 91876490
4-ethyl-2-methoxybenzoic acid
CID 18687349
1,4-diethylbenzene;oxoalumane
CID 174317758
2,5-diethylbenzoyl iodide
CID 139959906
2-ethenyl-5-ethylaniline
CID 142605746

Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-2-sulfanylbenzoyl)ethenamine oxide?
The IUPAC name of N-(4-ethyl-2-sulfanylbenzoyl)ethenamine oxide (CID 163919178) is N-(4-ethyl-2-sulfanylbenzoyl)ethenamine oxide.
What is the SMILES notation for N-(4-ethyl-2-sulfanylbenzoyl)ethenamine oxide?
The canonical SMILES for N-(4-ethyl-2-sulfanylbenzoyl)ethenamine oxide is C=C[NH+]([O-])C(=O)c1ccc(CC)cc1S.
What is the InChIKey of N-(4-ethyl-2-sulfanylbenzoyl)ethenamine oxide?
The InChIKey is QYXMVLOCRSUQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-3-8-5-6-9(10(15)7-8)11(13)12(14)4-2/h4-7,12,15H,2-3H2,1H3.
What are the key properties of N-(4-ethyl-2-sulfanylbenzoyl)ethenamine oxide?
N-(4-ethyl-2-sulfanylbenzoyl)ethenamine oxide has a molecular weight of 223.30 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-2-sulfanylbenzoyl)ethenamine oxide is sourced from PubChem (CID 163919178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).