1-(1-isocyanatocyclobutyl)-4-(1-methylsulfonylcyclopropyl)benzene

C15H17NO3S — CID 117113050

IUPAC1-(1-isocyanatocyclobutyl)-4-(1-methylsulfonylcyclopropyl)benzene
SMILESCS(=O)(=O)C1(c2ccc(C3(N=C=O)CCC3)cc2)CC1
InChIInChI=1S/C15H17NO3S/c1-20(18,19)15(9-10-15)13-5-3-12(4-6-13)14(16-11-17)7-2-8-14/h3-6H,2,7-10H2,1H3
InChIKeyKUZKDYZIHUELGL-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.44
Rot. Bonds4

About 1-(1-isocyanatocyclobutyl)-4-(1-methylsulfonylcyclopropyl)benzene

1-(1-isocyanatocyclobutyl)-4-(1-methylsulfonylcyclopropyl)benzene (PubChem CID 117113050) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 1-(1-isocyanatocyclobutyl)-4-(1-methylsulfonylcyclopropyl)benzene.

Molecular Properties

Compound Name1-(1-isocyanatocyclobutyl)-4-(1-methylsulfonylcyclopropyl)benzene
PubChem CID117113050
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name1-(1-isocyanatocyclobutyl)-4-(1-methylsulfonylcyclopropyl)benzene
SMILESCS(=O)(=O)C1(c2ccc(C3(N=C=O)CCC3)cc2)CC1
InChIInChI=1S/C15H17NO3S/c1-20(18,19)15(9-10-15)13-5-3-12(4-6-13)14(16-11-17)7-2-8-14/h3-6H,2,7-10H2,1H3
InChIKeyKUZKDYZIHUELGL-UHFFFAOYSA-N
XLogP2.44
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.44
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

4-[4-(1-isocyanatocyclobutyl)phenyl]-1-azabicyclo[2.2.2]octane
CID 117453958
1-fluoro-4-(1-isocyanatocyclopentyl)benzene
CID 82077056
1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene
CID 82081591
4-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene
CID 117451494
4-(1-isocyanatocyclobutyl)-1-methylsulfanyl-2-methylsulfonylbenzene
CID 117479040
1-bromo-4-(1-isocyanatocyclohexyl)benzene
CID 82093849
[1-[4-(1-isocyanatocyclobutyl)phenyl]cyclopropyl]methanol
CID 117113047
5-(1-isocyanatocyclopentyl)-2-methylsulfonylphenol
CID 117451499
1-cyclohexyl-4-(1-isocyanatocyclobutyl)benzene
CID 117391758
1-(1-isocyanatocyclobutyl)-3,5-dimethylbenzene
CID 117290228
4-(1-isocyanatocyclopentyl)-2-methylphenol
CID 117309280
1-(1-isocyanatocyclopentyl)-4-(methoxymethyl)benzene
CID 117334446

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatocyclobutyl)-4-(1-methylsulfonylcyclopropyl)benzene?
The IUPAC name of 1-(1-isocyanatocyclobutyl)-4-(1-methylsulfonylcyclopropyl)benzene (CID 117113050) is 1-(1-isocyanatocyclobutyl)-4-(1-methylsulfonylcyclopropyl)benzene.
What is the SMILES notation for 1-(1-isocyanatocyclobutyl)-4-(1-methylsulfonylcyclopropyl)benzene?
The canonical SMILES for 1-(1-isocyanatocyclobutyl)-4-(1-methylsulfonylcyclopropyl)benzene is CS(=O)(=O)C1(c2ccc(C3(N=C=O)CCC3)cc2)CC1.
What is the InChIKey of 1-(1-isocyanatocyclobutyl)-4-(1-methylsulfonylcyclopropyl)benzene?
The InChIKey is KUZKDYZIHUELGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-20(18,19)15(9-10-15)13-5-3-12(4-6-13)14(16-11-17)7-2-8-14/h3-6H,2,7-10H2,1H3.
What are the key properties of 1-(1-isocyanatocyclobutyl)-4-(1-methylsulfonylcyclopropyl)benzene?
1-(1-isocyanatocyclobutyl)-4-(1-methylsulfonylcyclopropyl)benzene has a molecular weight of 291.37 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatocyclobutyl)-4-(1-methylsulfonylcyclopropyl)benzene is sourced from PubChem (CID 117113050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).