(4-methylphenyl)-oxomethanesulfinamide

C8H9NO2S — CID 141014257

IUPAC(4-methylphenyl)-oxomethanesulfinamide
SMILESCc1ccc(C(=O)S(N)=O)cc1
InChIInChI=1S/C8H9NO2S/c1-6-2-4-7(5-3-6)8(10)12(9)11/h2-5H,9H2,1H3
InChIKeyXBBDONQPEMFQEH-UHFFFAOYSA-N
MW183.23 g/mol
LogP0.76
Rot. Bonds1

About (4-methylphenyl)-oxomethanesulfinamide

(4-methylphenyl)-oxomethanesulfinamide (PubChem CID 141014257) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is (4-methylphenyl)-oxomethanesulfinamide.

Molecular Properties

Compound Name(4-methylphenyl)-oxomethanesulfinamide
PubChem CID141014257
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name(4-methylphenyl)-oxomethanesulfinamide
SMILESCc1ccc(C(=O)S(N)=O)cc1
InChIInChI=1S/C8H9NO2S/c1-6-2-4-7(5-3-6)8(10)12(9)11/h2-5H,9H2,1H3
InChIKeyXBBDONQPEMFQEH-UHFFFAOYSA-N
XLogP0.76
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethylsulfinyl-(4-methylphenyl)methanone
CID 87155266
alumane;4-methylbenzoic acid
CID 173230362
4-methylbenzoyl chloride
CID 13405
CID 158355468
CID 158355468
indigane;4-methylbenzoic acid
CID 173230327
1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328
ethane;4-methylbenzoyl iodide
CID 142151570
sodium 4-methylbenzoic acid
CID 164511663
carbonic acid;1,4-xylene
CID 89415214
ethane;4-methylbenzohydrazide
CID 143952809
gadolinium(3+);tris(4-methylbenzoate)
CID 159199337
mercury(2+);bis(4-methylbenzoate)
CID 22604467

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-oxomethanesulfinamide?
The IUPAC name of (4-methylphenyl)-oxomethanesulfinamide (CID 141014257) is (4-methylphenyl)-oxomethanesulfinamide.
What is the SMILES notation for (4-methylphenyl)-oxomethanesulfinamide?
The canonical SMILES for (4-methylphenyl)-oxomethanesulfinamide is Cc1ccc(C(=O)S(N)=O)cc1.
What is the InChIKey of (4-methylphenyl)-oxomethanesulfinamide?
The InChIKey is XBBDONQPEMFQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-6-2-4-7(5-3-6)8(10)12(9)11/h2-5H,9H2,1H3.
What are the key properties of (4-methylphenyl)-oxomethanesulfinamide?
(4-methylphenyl)-oxomethanesulfinamide has a molecular weight of 183.23 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-oxomethanesulfinamide is sourced from PubChem (CID 141014257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).