1-[ethyl-[2-(sulfinatoamino)ethyl]amino]-3-(methylamino)benzene

C11H18N3O2S- — CID 57192712

IUPAC1-[ethyl-[2-(sulfinatoamino)ethyl]amino]-3-(methylamino)benzene
SMILESCCN(CCNS(=O)[O-])c1cccc(NC)c1
InChIInChI=1S/C11H19N3O2S/c1-3-14(8-7-13-17(15)16)11-6-4-5-10(9-11)12-2/h4-6,9,12-13H,3,7-8H2,1-2H3,(H,15,16)/p-1
InChIKeyUWCKTOABGAXEGH-UHFFFAOYSA-M
MW256.35 g/mol
LogP0.94
Rot. Bonds7

About 1-[ethyl-[2-(sulfinatoamino)ethyl]amino]-3-(methylamino)benzene

1-[ethyl-[2-(sulfinatoamino)ethyl]amino]-3-(methylamino)benzene (PubChem CID 57192712) has the molecular formula C11H18N3O2S- and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-[ethyl-[2-(sulfinatoamino)ethyl]amino]-3-(methylamino)benzene.

Molecular Properties

Compound Name1-[ethyl-[2-(sulfinatoamino)ethyl]amino]-3-(methylamino)benzene
PubChem CID57192712
Molecular FormulaC11H18N3O2S-
Molecular Weight256.35 g/mol
Exact Mass256.11
IUPAC Name1-[ethyl-[2-(sulfinatoamino)ethyl]amino]-3-(methylamino)benzene
SMILESCCN(CCNS(=O)[O-])c1cccc(NC)c1
InChIInChI=1S/C11H19N3O2S/c1-3-14(8-7-13-17(15)16)11-6-4-5-10(9-11)12-2/h4-6,9,12-13H,3,7-8H2,1-2H3,(H,15,16)/p-1
InChIKeyUWCKTOABGAXEGH-UHFFFAOYSA-M
XLogP0.94
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[ethyl-[2-(sulfinatoamino)ethyl]amino]-3-(methylamino)benzene?
The IUPAC name of 1-[ethyl-[2-(sulfinatoamino)ethyl]amino]-3-(methylamino)benzene (CID 57192712) is 1-[ethyl-[2-(sulfinatoamino)ethyl]amino]-3-(methylamino)benzene.
What is the SMILES notation for 1-[ethyl-[2-(sulfinatoamino)ethyl]amino]-3-(methylamino)benzene?
The canonical SMILES for 1-[ethyl-[2-(sulfinatoamino)ethyl]amino]-3-(methylamino)benzene is CCN(CCNS(=O)[O-])c1cccc(NC)c1.
What is the InChIKey of 1-[ethyl-[2-(sulfinatoamino)ethyl]amino]-3-(methylamino)benzene?
The InChIKey is UWCKTOABGAXEGH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H19N3O2S/c1-3-14(8-7-13-17(15)16)11-6-4-5-10(9-11)12-2/h4-6,9,12-13H,3,7-8H2,1-2H3,(H,15,16)/p-1.
What are the key properties of 1-[ethyl-[2-(sulfinatoamino)ethyl]amino]-3-(methylamino)benzene?
1-[ethyl-[2-(sulfinatoamino)ethyl]amino]-3-(methylamino)benzene has a molecular weight of 256.35 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl-[2-(sulfinatoamino)ethyl]amino]-3-(methylamino)benzene is sourced from PubChem (CID 57192712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).