1-methyl-4-(sulfinoamino)benzene

C7H9NO2S — CID 19072501

IUPAC1-methyl-4-(sulfinoamino)benzene
SMILESCc1ccc(NS(=O)O)cc1
InChIInChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)8-11(9)10/h2-5,8H,1H3,(H,9,10)
InChIKeyFYGDAUHFCWLPER-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.54
Rot. Bonds2

About 1-methyl-4-(sulfinoamino)benzene

1-methyl-4-(sulfinoamino)benzene (PubChem CID 19072501) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is 1-methyl-4-(sulfinoamino)benzene.

Molecular Properties

Compound Name1-methyl-4-(sulfinoamino)benzene
PubChem CID19072501
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name1-methyl-4-(sulfinoamino)benzene
SMILESCc1ccc(NS(=O)O)cc1
InChIInChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)8-11(9)10/h2-5,8H,1H3,(H,9,10)
InChIKeyFYGDAUHFCWLPER-UHFFFAOYSA-N
XLogP1.54
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-(4-methylphenyl)propane-2-sulfinamide
CID 76528798
2-ethyl-1-methyl-4-(sulfinoamino)benzene
CID 156579229
3-methoxycarbonyl-5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]pyrazole
CID 71274843
5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]-3-(trifluoromethyl)pyrazole
CID 58372565
4-methyl-N-propan-2-ylsulfinamoylaniline
CID 143511598
1-methyl-4-(sulfinosulfamoyl)benzene
CID 57311517
1-(sulfinoamino)-4-[4-(trifluoromethylsulfinyl)phenyl]benzene
CID 69476468
N-(4-chlorophenyl)-4-methylbenzenesulfinamide
CID 581510
N-(4-methylphenyl)prop-2-ynamide
CID 14491742
1-pentoxy-4-(sulfinoamino)benzene
CID 69101346
4-methylbenzenesulfinic acid;tetrahydrate
CID 155656454
N-(4-methylphenyl)acetamide
CID 7684

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(sulfinoamino)benzene?
The IUPAC name of 1-methyl-4-(sulfinoamino)benzene (CID 19072501) is 1-methyl-4-(sulfinoamino)benzene.
What is the SMILES notation for 1-methyl-4-(sulfinoamino)benzene?
The canonical SMILES for 1-methyl-4-(sulfinoamino)benzene is Cc1ccc(NS(=O)O)cc1.
What is the InChIKey of 1-methyl-4-(sulfinoamino)benzene?
The InChIKey is FYGDAUHFCWLPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)8-11(9)10/h2-5,8H,1H3,(H,9,10).
What are the key properties of 1-methyl-4-(sulfinoamino)benzene?
1-methyl-4-(sulfinoamino)benzene has a molecular weight of 171.22 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(sulfinoamino)benzene is sourced from PubChem (CID 19072501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).