1-[(1-amino-1-oxopropan-2-yl)-sulfinatoamino]-2-methylbenzene

C10H13N2O3S- — CID 67207400

IUPAC1-[(1-amino-1-oxopropan-2-yl)-sulfinatoamino]-2-methylbenzene
SMILESCc1ccccc1N(C(C)C(N)=O)S(=O)[O-]
InChIInChI=1S/C10H14N2O3S/c1-7-5-3-4-6-9(7)12(16(14)15)8(2)10(11)13/h3-6,8H,1-2H3,(H2,11,13)(H,14,15)/p-1
InChIKeyZSSLNEFECAMPRL-UHFFFAOYSA-M
MW241.29 g/mol
LogP0.47
Rot. Bonds4

About 1-[(1-amino-1-oxopropan-2-yl)-sulfinatoamino]-2-methylbenzene

1-[(1-amino-1-oxopropan-2-yl)-sulfinatoamino]-2-methylbenzene (PubChem CID 67207400) has the molecular formula C10H13N2O3S- and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-[(1-amino-1-oxopropan-2-yl)-sulfinatoamino]-2-methylbenzene.

Molecular Properties

Compound Name1-[(1-amino-1-oxopropan-2-yl)-sulfinatoamino]-2-methylbenzene
PubChem CID67207400
Molecular FormulaC10H13N2O3S-
Molecular Weight241.29 g/mol
Exact Mass241.07
IUPAC Name1-[(1-amino-1-oxopropan-2-yl)-sulfinatoamino]-2-methylbenzene
SMILESCc1ccccc1N(C(C)C(N)=O)S(=O)[O-]
InChIInChI=1S/C10H14N2O3S/c1-7-5-3-4-6-9(7)12(16(14)15)8(2)10(11)13/h3-6,8H,1-2H3,(H2,11,13)(H,14,15)/p-1
InChIKeyZSSLNEFECAMPRL-UHFFFAOYSA-M
XLogP0.47
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-bis(2-methylphenyl)urea
CID 3049256
1-[2-(hydroxymethyl)-N-sulfinatoanilino]-2-methylbenzene
CID 91237138
1-(2-hydroxyethyl)-1-(2-methylphenyl)urea
CID 14685232
(2-methylphenyl)-oxidocarbamic acid
CID 131721115
N-methyl-N-(2-methylphenyl)carbamate
CID 21115000
1-(N-amino-2-methylanilino)ethanol
CID 146479047
(2R)-2-(N-ethyl-2-methylanilino)propanoic acid
CID 124509883
(2S)-4-amino-2-[[methyl-(2-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63717563
3-amino-N-methyl-N-(2-methylphenyl)propanamide
CID 28794972
2-(2-methylphenyl)propanamide;dihydrochloride
CID 162317897
2-(N-(4-amino-5-benzoyl-1,3-thiazol-2-yl)-2-methylanilino)propanamide
CID 166792531
2-(N-carbamoyl-2-methylanilino)-2-phenylacetic acid
CID 57048541

Frequently Asked Questions

What is the IUPAC name of 1-[(1-amino-1-oxopropan-2-yl)-sulfinatoamino]-2-methylbenzene?
The IUPAC name of 1-[(1-amino-1-oxopropan-2-yl)-sulfinatoamino]-2-methylbenzene (CID 67207400) is 1-[(1-amino-1-oxopropan-2-yl)-sulfinatoamino]-2-methylbenzene.
What is the SMILES notation for 1-[(1-amino-1-oxopropan-2-yl)-sulfinatoamino]-2-methylbenzene?
The canonical SMILES for 1-[(1-amino-1-oxopropan-2-yl)-sulfinatoamino]-2-methylbenzene is Cc1ccccc1N(C(C)C(N)=O)S(=O)[O-].
What is the InChIKey of 1-[(1-amino-1-oxopropan-2-yl)-sulfinatoamino]-2-methylbenzene?
The InChIKey is ZSSLNEFECAMPRL-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14N2O3S/c1-7-5-3-4-6-9(7)12(16(14)15)8(2)10(11)13/h3-6,8H,1-2H3,(H2,11,13)(H,14,15)/p-1.
What are the key properties of 1-[(1-amino-1-oxopropan-2-yl)-sulfinatoamino]-2-methylbenzene?
1-[(1-amino-1-oxopropan-2-yl)-sulfinatoamino]-2-methylbenzene has a molecular weight of 241.29 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-amino-1-oxopropan-2-yl)-sulfinatoamino]-2-methylbenzene is sourced from PubChem (CID 67207400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).