(4-methoxy-2,5-dimethylphenyl)sulfonylformonitrile

C10H11NO3S — CID 117036989

IUPAC(4-methoxy-2,5-dimethylphenyl)sulfonylformonitrile
SMILESCOc1cc(C)c(S(=O)(=O)C#N)cc1C
InChIInChI=1S/C10H11NO3S/c1-7-5-10(15(12,13)6-11)8(2)4-9(7)14-3/h4-5H,1-3H3
InChIKeyVGSRDHKUDANMGS-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.57
Rot. Bonds2

About (4-methoxy-2,5-dimethylphenyl)sulfonylformonitrile

(4-methoxy-2,5-dimethylphenyl)sulfonylformonitrile (PubChem CID 117036989) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is (4-methoxy-2,5-dimethylphenyl)sulfonylformonitrile.

Molecular Properties

Compound Name(4-methoxy-2,5-dimethylphenyl)sulfonylformonitrile
PubChem CID117036989
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name(4-methoxy-2,5-dimethylphenyl)sulfonylformonitrile
SMILESCOc1cc(C)c(S(=O)(=O)C#N)cc1C
InChIInChI=1S/C10H11NO3S/c1-7-5-10(15(12,13)6-11)8(2)4-9(7)14-3/h4-5H,1-3H3
InChIKeyVGSRDHKUDANMGS-UHFFFAOYSA-N
XLogP1.57
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'sulfonyl_cyanide', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxy-2,5-dimethylphenyl)sulfonylpropanenitrile
CID 28753127
2-(2-methoxy-4,5-dimethylphenyl)sulfonylacetonitrile
CID 28753057
3-(2,5-dimethoxy-4-methylphenyl)sulfonylpropanenitrile
CID 116855325
4-methoxy-N,2,5-trimethyl-N-propylbenzenesulfonamide
CID 7574310
1,4-dimethoxy-2,5-dimethylbenzene;dihydrochloride
CID 172845974
4-methoxy-2,5-dimethyl-N-[3-(methylamino)propyl]benzenesulfonamide
CID 119964849
2-methoxy-4,5-dimethylbenzenesulfonamide
CID 27241719
N-cyclopropyl-4-methoxy-N,2,5-trimethylbenzenesulfonamide
CID 47304826
1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidine
CID 801464
ethane;1-methoxy-2,4,5-trimethylbenzene
CID 143418687
4-methoxy-2,5-dimethyl-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 47304384
4-methoxy-N-(2-methoxyethyl)-2,5-dimethylbenzenesulfonamide
CID 15943934

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2,5-dimethylphenyl)sulfonylformonitrile?
The IUPAC name of (4-methoxy-2,5-dimethylphenyl)sulfonylformonitrile (CID 117036989) is (4-methoxy-2,5-dimethylphenyl)sulfonylformonitrile.
What is the SMILES notation for (4-methoxy-2,5-dimethylphenyl)sulfonylformonitrile?
The canonical SMILES for (4-methoxy-2,5-dimethylphenyl)sulfonylformonitrile is COc1cc(C)c(S(=O)(=O)C#N)cc1C.
What is the InChIKey of (4-methoxy-2,5-dimethylphenyl)sulfonylformonitrile?
The InChIKey is VGSRDHKUDANMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-7-5-10(15(12,13)6-11)8(2)4-9(7)14-3/h4-5H,1-3H3.
What are the key properties of (4-methoxy-2,5-dimethylphenyl)sulfonylformonitrile?
(4-methoxy-2,5-dimethylphenyl)sulfonylformonitrile has a molecular weight of 225.27 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2,5-dimethylphenyl)sulfonylformonitrile is sourced from PubChem (CID 117036989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).