2-ethyl-1-methyl-4-(sulfinatoamino)benzene

C9H12NO2S- — CID 156579228

IUPAC2-ethyl-1-methyl-4-(sulfinatoamino)benzene
SMILESCCc1cc(NS(=O)[O-])ccc1C
InChIInChI=1S/C9H13NO2S/c1-3-8-6-9(10-13(11)12)5-4-7(8)2/h4-6,10H,3H2,1-2H3,(H,11,12)/p-1
InChIKeyHVRARGWOQUKOND-UHFFFAOYSA-M
MW198.27 g/mol
LogP1.76
Rot. Bonds3

About 2-ethyl-1-methyl-4-(sulfinatoamino)benzene

2-ethyl-1-methyl-4-(sulfinatoamino)benzene (PubChem CID 156579228) has the molecular formula C9H12NO2S- and a molecular weight of 198.27 g/mol. Its IUPAC name is 2-ethyl-1-methyl-4-(sulfinatoamino)benzene.

Molecular Properties

Compound Name2-ethyl-1-methyl-4-(sulfinatoamino)benzene
PubChem CID156579228
Molecular FormulaC9H12NO2S-
Molecular Weight198.27 g/mol
Exact Mass198.06
IUPAC Name2-ethyl-1-methyl-4-(sulfinatoamino)benzene
SMILESCCc1cc(NS(=O)[O-])ccc1C
InChIInChI=1S/C9H13NO2S/c1-3-8-6-9(10-13(11)12)5-4-7(8)2/h4-6,10H,3H2,1-2H3,(H,11,12)/p-1
InChIKeyHVRARGWOQUKOND-UHFFFAOYSA-M
XLogP1.76
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-1-methyl-4-(sulfinoamino)benzene
CID 156579229
N-but-1-en-2-yl-3-ethyl-4-methylaniline
CID 155049153
1-(aminomethyl)-2-fluoro-4-(sulfinatoamino)benzene
CID 69098891
3-ethyl-4-methyl-N-(2-phenylethyl)aniline
CID 114250176
2-(methylaminomethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinatoamino)benzene
CID 58129642
N-[(2-chlorophenyl)methyl]-3-ethyl-4-methylaniline
CID 114250155
2-(3-ethyl-4-methylanilino)-N-propan-2-ylacetamide
CID 114250238
1-butyl-3-(3-ethyl-4-methylphenyl)urea
CID 113356321
2-ethyl-4-[2-(3-ethyl-4-methylphenyl)ethyl]-1-methylbenzene
CID 123325932
2-bromo-1-chloro-4-(sulfinatoamino)benzene
CID 158482877
3-amino-N-(3-ethyl-4-methylphenyl)butanamide
CID 120874215
N-cyclopropyl-2-(3-ethyl-4-methylanilino)-N-methylacetamide
CID 113355949

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-methyl-4-(sulfinatoamino)benzene?
The IUPAC name of 2-ethyl-1-methyl-4-(sulfinatoamino)benzene (CID 156579228) is 2-ethyl-1-methyl-4-(sulfinatoamino)benzene.
What is the SMILES notation for 2-ethyl-1-methyl-4-(sulfinatoamino)benzene?
The canonical SMILES for 2-ethyl-1-methyl-4-(sulfinatoamino)benzene is CCc1cc(NS(=O)[O-])ccc1C.
What is the InChIKey of 2-ethyl-1-methyl-4-(sulfinatoamino)benzene?
The InChIKey is HVRARGWOQUKOND-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13NO2S/c1-3-8-6-9(10-13(11)12)5-4-7(8)2/h4-6,10H,3H2,1-2H3,(H,11,12)/p-1.
What are the key properties of 2-ethyl-1-methyl-4-(sulfinatoamino)benzene?
2-ethyl-1-methyl-4-(sulfinatoamino)benzene has a molecular weight of 198.27 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-methyl-4-(sulfinatoamino)benzene is sourced from PubChem (CID 156579228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).