1-(1-isocyanatocyclobutyl)-4-methyl-2-methylsulfonylbenzene

C13H15NO3S — CID 117417468

IUPAC1-(1-isocyanatocyclobutyl)-4-methyl-2-methylsulfonylbenzene
SMILESCc1ccc(C2(N=C=O)CCC2)c(S(C)(=O)=O)c1
InChIInChI=1S/C13H15NO3S/c1-10-4-5-11(12(8-10)18(2,16)17)13(14-9-15)6-3-7-13/h4-5,8H,3,6-7H2,1-2H3
InChIKeyIPJYKXBYSFFWEQ-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.11
Rot. Bonds3

About 1-(1-isocyanatocyclobutyl)-4-methyl-2-methylsulfonylbenzene

1-(1-isocyanatocyclobutyl)-4-methyl-2-methylsulfonylbenzene (PubChem CID 117417468) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 1-(1-isocyanatocyclobutyl)-4-methyl-2-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(1-isocyanatocyclobutyl)-4-methyl-2-methylsulfonylbenzene
PubChem CID117417468
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name1-(1-isocyanatocyclobutyl)-4-methyl-2-methylsulfonylbenzene
SMILESCc1ccc(C2(N=C=O)CCC2)c(S(C)(=O)=O)c1
InChIInChI=1S/C13H15NO3S/c1-10-4-5-11(12(8-10)18(2,16)17)13(14-9-15)6-3-7-13/h4-5,8H,3,6-7H2,1-2H3
InChIKeyIPJYKXBYSFFWEQ-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
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-fluoro-2-(1-isocyanatocyclobutyl)-5-methyl-4-methylsulfonylbenzene
CID 117455388
1-(1-isocyanatocyclopropyl)-4,5-dimethyl-2-methylsulfonylbenzene
CID 117417500
2-isocyanato-1-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 54401172
4-chloro-2-(1-isocyanatocyclopentyl)-1-methylsulfonylbenzene
CID 117482713
1-bromo-2-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 117449446
2-(1-isocyanatocyclopropyl)-5-methylbenzaldehyde
CID 117290047
2-(1-isocyanatocyclobutyl)-3-methylsulfonylphenol
CID 117421472
1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methylsulfonylbenzene
CID 117463412
6-(1-isocyanatocyclobutyl)-5-methylsulfonyl-2,3-dihydro-1,4-benzodioxine
CID 117494119
4-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene
CID 117451494
4-(1-isocyanatocyclobutyl)-1-methylsulfanyl-2-methylsulfonylbenzene
CID 117479040

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatocyclobutyl)-4-methyl-2-methylsulfonylbenzene?
The IUPAC name of 1-(1-isocyanatocyclobutyl)-4-methyl-2-methylsulfonylbenzene (CID 117417468) is 1-(1-isocyanatocyclobutyl)-4-methyl-2-methylsulfonylbenzene.
What is the SMILES notation for 1-(1-isocyanatocyclobutyl)-4-methyl-2-methylsulfonylbenzene?
The canonical SMILES for 1-(1-isocyanatocyclobutyl)-4-methyl-2-methylsulfonylbenzene is Cc1ccc(C2(N=C=O)CCC2)c(S(C)(=O)=O)c1.
What is the InChIKey of 1-(1-isocyanatocyclobutyl)-4-methyl-2-methylsulfonylbenzene?
The InChIKey is IPJYKXBYSFFWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-10-4-5-11(12(8-10)18(2,16)17)13(14-9-15)6-3-7-13/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 1-(1-isocyanatocyclobutyl)-4-methyl-2-methylsulfonylbenzene?
1-(1-isocyanatocyclobutyl)-4-methyl-2-methylsulfonylbenzene has a molecular weight of 265.33 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatocyclobutyl)-4-methyl-2-methylsulfonylbenzene is sourced from PubChem (CID 117417468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).