ethanamine;(sulfinatoamino)benzene

C8H13N2O2S- — CID 68776959

IUPACethanamine;(sulfinatoamino)benzene
SMILESCCN.O=S([O-])Nc1ccccc1
InChIInChI=1S/C6H7NO2S.C2H7N/c8-10(9)7-6-4-2-1-3-5-6;1-2-3/h1-5,7H,(H,8,9);2-3H2,1H3/p-1
InChIKeyQBQPXUCCQCXSSK-UHFFFAOYSA-M
MW201.27 g/mol
LogP0.86
Rot. Bonds2

About ethanamine;(sulfinatoamino)benzene

ethanamine;(sulfinatoamino)benzene (PubChem CID 68776959) has the molecular formula C8H13N2O2S- and a molecular weight of 201.27 g/mol. Its IUPAC name is ethanamine;(sulfinatoamino)benzene.

Molecular Properties

Compound Nameethanamine;(sulfinatoamino)benzene
PubChem CID68776959
Molecular FormulaC8H13N2O2S-
Molecular Weight201.27 g/mol
Exact Mass201.07
IUPAC Nameethanamine;(sulfinatoamino)benzene
SMILESCCN.O=S([O-])Nc1ccccc1
InChIInChI=1S/C6H7NO2S.C2H7N/c8-10(9)7-6-4-2-1-3-5-6;1-2-3/h1-5,7H,(H,8,9);2-3H2,1H3/p-1
InChIKeyQBQPXUCCQCXSSK-UHFFFAOYSA-M
XLogP0.86
TPSA78.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenyldiazenyl-4-(sulfinatoamino)benzene
CID 22283664
2-ethyl-1-methyl-4-(sulfinatoamino)benzene
CID 156579228
1-propan-2-yl-3-(sulfinatoamino)benzene
CID 154626762
(R)-N-phenylprop-1-yne-1-sulfinamide
CID 40532337
1-fluoro-N-phenylmethanesulfinamide
CID 141055772
1-ethoxycarbonyl-2-(sulfinatoamino)benzene
CID 174398952
CID 20978129
CID 20978129
molecular hydrogen;N'-phenylethane-1,2-diamine;propane
CID 143734576
3-ethyl-1-oxo-2-phenyl-8-[3-(sulfinatoamino)phenyl]isoquinoline
CID 123331490
1-amino-1-phenylbutane-1-sulfinate
CID 90969335
1-nitro-3-(sulfinatoamino)benzene
CID 57069908
1-[2-[(5-amino-5-oxo-4,4-diphenylpentyl)-methylamino]ethyl]-4-(sulfinatoamino)benzene
CID 19088481

Frequently Asked Questions

What is the IUPAC name of ethanamine;(sulfinatoamino)benzene?
The IUPAC name of ethanamine;(sulfinatoamino)benzene (CID 68776959) is ethanamine;(sulfinatoamino)benzene.
What is the SMILES notation for ethanamine;(sulfinatoamino)benzene?
The canonical SMILES for ethanamine;(sulfinatoamino)benzene is CCN.O=S([O-])Nc1ccccc1.
What is the InChIKey of ethanamine;(sulfinatoamino)benzene?
The InChIKey is QBQPXUCCQCXSSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7NO2S.C2H7N/c8-10(9)7-6-4-2-1-3-5-6;1-2-3/h1-5,7H,(H,8,9);2-3H2,1H3/p-1.
What are the key properties of ethanamine;(sulfinatoamino)benzene?
ethanamine;(sulfinatoamino)benzene has a molecular weight of 201.27 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanamine;(sulfinatoamino)benzene is sourced from PubChem (CID 68776959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).