1-(1-isocyanatocyclopropyl)-4,5-dimethyl-2-methylsulfonylbenzene

C13H15NO3S — CID 117417500

IUPAC1-(1-isocyanatocyclopropyl)-4,5-dimethyl-2-methylsulfonylbenzene
SMILESCc1cc(C2(N=C=O)CC2)c(S(C)(=O)=O)cc1C
InChIInChI=1S/C13H15NO3S/c1-9-6-11(13(4-5-13)14-8-15)12(7-10(9)2)18(3,16)17/h6-7H,4-5H2,1-3H3
InChIKeyQLUCSVMOXZAVMY-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.03
Rot. Bonds3

About 1-(1-isocyanatocyclopropyl)-4,5-dimethyl-2-methylsulfonylbenzene

1-(1-isocyanatocyclopropyl)-4,5-dimethyl-2-methylsulfonylbenzene (PubChem CID 117417500) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 1-(1-isocyanatocyclopropyl)-4,5-dimethyl-2-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(1-isocyanatocyclopropyl)-4,5-dimethyl-2-methylsulfonylbenzene
PubChem CID117417500
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name1-(1-isocyanatocyclopropyl)-4,5-dimethyl-2-methylsulfonylbenzene
SMILESCc1cc(C2(N=C=O)CC2)c(S(C)(=O)=O)cc1C
InChIInChI=1S/C13H15NO3S/c1-9-6-11(13(4-5-13)14-8-15)12(7-10(9)2)18(3,16)17/h6-7H,4-5H2,1-3H3
InChIKeyQLUCSVMOXZAVMY-UHFFFAOYSA-N
XLogP2.03
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-methylsulfonylbenzene
CID 117496207
1-(1-isocyanatocyclobutyl)-4-methyl-2-methylsulfonylbenzene
CID 117417468
1-fluoro-2-(1-isocyanatocyclobutyl)-5-methyl-4-methylsulfonylbenzene
CID 117455388
2,5-difluoro-1-(1-isocyanatocyclopropyl)-3-methylsulfonylbenzene
CID 117435316
4-chloro-2-(1-isocyanatocyclopentyl)-1-methylsulfonylbenzene
CID 117482713
1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-methylsulfonylbenzene
CID 117478870
1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene
CID 117298200
5-(1-isocyanatocyclopropyl)-2,2,6-trimethyl-1,3-benzodioxole
CID 117364697
4-(1-isocyanatocyclopropyl)-2-methoxy-3,6-dimethylphenol
CID 117337891
2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol
CID 117309379
5-(1-isocyanatocyclopropyl)-1,2,3-trimethylbenzene
CID 117290187
1-fluoro-2-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene
CID 84787812

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatocyclopropyl)-4,5-dimethyl-2-methylsulfonylbenzene?
The IUPAC name of 1-(1-isocyanatocyclopropyl)-4,5-dimethyl-2-methylsulfonylbenzene (CID 117417500) is 1-(1-isocyanatocyclopropyl)-4,5-dimethyl-2-methylsulfonylbenzene.
What is the SMILES notation for 1-(1-isocyanatocyclopropyl)-4,5-dimethyl-2-methylsulfonylbenzene?
The canonical SMILES for 1-(1-isocyanatocyclopropyl)-4,5-dimethyl-2-methylsulfonylbenzene is Cc1cc(C2(N=C=O)CC2)c(S(C)(=O)=O)cc1C.
What is the InChIKey of 1-(1-isocyanatocyclopropyl)-4,5-dimethyl-2-methylsulfonylbenzene?
The InChIKey is QLUCSVMOXZAVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-9-6-11(13(4-5-13)14-8-15)12(7-10(9)2)18(3,16)17/h6-7H,4-5H2,1-3H3.
What are the key properties of 1-(1-isocyanatocyclopropyl)-4,5-dimethyl-2-methylsulfonylbenzene?
1-(1-isocyanatocyclopropyl)-4,5-dimethyl-2-methylsulfonylbenzene has a molecular weight of 265.33 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatocyclopropyl)-4,5-dimethyl-2-methylsulfonylbenzene is sourced from PubChem (CID 117417500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).