1-[(disulfinatoamino)methyl]-4-methylbenzene

C8H9NO4S2-2 — CID 175332164

IUPAC1-[(disulfinatoamino)methyl]-4-methylbenzene
SMILESCc1ccc(CN(S(=O)[O-])S(=O)[O-])cc1
InChIInChI=1S/C8H11NO4S2/c1-7-2-4-8(5-3-7)6-9(14(10)11)15(12)13/h2-5H,6H2,1H3,(H,10,11)(H,12,13)/p-2
InChIKeyKLWSLHCXNHVUHM-UHFFFAOYSA-L
MW247.30 g/mol
LogP0.39
Rot. Bonds4

About 1-[(disulfinatoamino)methyl]-4-methylbenzene

1-[(disulfinatoamino)methyl]-4-methylbenzene (PubChem CID 175332164) has the molecular formula C8H9NO4S2-2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-[(disulfinatoamino)methyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(disulfinatoamino)methyl]-4-methylbenzene
PubChem CID175332164
Molecular FormulaC8H9NO4S2-2
Molecular Weight247.30 g/mol
Exact Mass247.00
IUPAC Name1-[(disulfinatoamino)methyl]-4-methylbenzene
SMILESCc1ccc(CN(S(=O)[O-])S(=O)[O-])cc1
InChIInChI=1S/C8H11NO4S2/c1-7-2-4-8(5-3-7)6-9(14(10)11)15(12)13/h2-5H,6H2,1H3,(H,10,11)(H,12,13)/p-2
InChIKeyKLWSLHCXNHVUHM-UHFFFAOYSA-L
XLogP0.39
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(disulfinatoamino)methyl]-4-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-N,N-bis[(4-methylphenyl)methyl]aniline
CID 70930364
N-[(4-methylphenyl)methyl]-N-oxidohydroxylamine
CID 163902937
1-methyl-1-[(4-methylphenyl)methyl]hydrazine
CID 82280119
amino-[(4-methylphenyl)methyl]carbamic acid
CID 68916072
1-methyl-4-(2-sulfonylethyl)benzene
CID 57223053
(4-methylphenyl)methanol
CID 138734499
1-methyl-4-[[methyl(sulfamoyl)amino]methyl]benzene
CID 43132046
N-(bromomethyl)-N-methyl-1-(4-methylphenyl)methanamine
CID 115261992
[methyl-[(4-methylphenyl)methyl]amino]methanethiol
CID 115228025
cadmium(2+);bis(4-methylbenzenesulfinate)
CID 139758343
barium(2+);bis(4-methylbenzenesulfinate)
CID 87486582
butane;N,N,N'-trimethyl-N'-[(4-methylphenyl)methyl]ethane-1,2-diamine
CID 145315457

Frequently Asked Questions

What is the IUPAC name of 1-[(disulfinatoamino)methyl]-4-methylbenzene?
The IUPAC name of 1-[(disulfinatoamino)methyl]-4-methylbenzene (CID 175332164) is 1-[(disulfinatoamino)methyl]-4-methylbenzene.
What is the SMILES notation for 1-[(disulfinatoamino)methyl]-4-methylbenzene?
The canonical SMILES for 1-[(disulfinatoamino)methyl]-4-methylbenzene is Cc1ccc(CN(S(=O)[O-])S(=O)[O-])cc1.
What is the InChIKey of 1-[(disulfinatoamino)methyl]-4-methylbenzene?
The InChIKey is KLWSLHCXNHVUHM-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H11NO4S2/c1-7-2-4-8(5-3-7)6-9(14(10)11)15(12)13/h2-5H,6H2,1H3,(H,10,11)(H,12,13)/p-2.
What are the key properties of 1-[(disulfinatoamino)methyl]-4-methylbenzene?
1-[(disulfinatoamino)methyl]-4-methylbenzene has a molecular weight of 247.30 g/mol, XLogP of 0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(disulfinatoamino)methyl]-4-methylbenzene is sourced from PubChem (CID 175332164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).