1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-methylsulfonylbenzene

C14H17NO5S — CID 117496207

IUPAC1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-methylsulfonylbenzene
SMILESCOc1cc(C2(N=C=O)CCC2)c(S(C)(=O)=O)cc1OC
InChIInChI=1S/C14H17NO5S/c1-19-11-7-10(14(15-9-16)5-4-6-14)13(21(3,17)18)8-12(11)20-2/h7-8H,4-6H2,1-3H3
InChIKeyJTNAKWATEZZJAD-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.82
Rot. Bonds5

About 1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-methylsulfonylbenzene

1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-methylsulfonylbenzene (PubChem CID 117496207) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-methylsulfonylbenzene
PubChem CID117496207
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-methylsulfonylbenzene
SMILESCOc1cc(C2(N=C=O)CCC2)c(S(C)(=O)=O)cc1OC
InChIInChI=1S/C14H17NO5S/c1-19-11-7-10(14(15-9-16)5-4-6-14)13(21(3,17)18)8-12(11)20-2/h7-8H,4-6H2,1-3H3
InChIKeyJTNAKWATEZZJAD-UHFFFAOYSA-N
XLogP1.82
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene
CID 117451494
1-(1-isocyanatocyclopropyl)-4,5-dimethyl-2-methylsulfonylbenzene
CID 117417500
1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-(trifluoromethyl)benzene
CID 117485360
1-(1-isocyanatocyclobutyl)-4-methyl-2-methylsulfonylbenzene
CID 117417468
1-(1-isocyanatocyclobutyl)-3,5-dimethoxy-2-methylbenzene
CID 117370308
4-chloro-2-(1-isocyanatocyclopentyl)-1-methylsulfonylbenzene
CID 117482713
1-fluoro-2-(1-isocyanatocyclobutyl)-5-methyl-4-methylsulfonylbenzene
CID 117455388
2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene
CID 117425985
5-tert-butyl-1-(1-isocyanatocyclobutyl)-2,3-dimethoxybenzene
CID 117467578
1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-methylsulfonylbenzene
CID 117478870
1-tert-butyl-5-(1-isocyanatocyclobutyl)-2-methoxy-4-methylbenzene
CID 117436262
4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117348075

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-methylsulfonylbenzene?
The IUPAC name of 1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-methylsulfonylbenzene (CID 117496207) is 1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-methylsulfonylbenzene.
What is the SMILES notation for 1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-methylsulfonylbenzene?
The canonical SMILES for 1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-methylsulfonylbenzene is COc1cc(C2(N=C=O)CCC2)c(S(C)(=O)=O)cc1OC.
What is the InChIKey of 1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-methylsulfonylbenzene?
The InChIKey is JTNAKWATEZZJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-19-11-7-10(14(15-9-16)5-4-6-14)13(21(3,17)18)8-12(11)20-2/h7-8H,4-6H2,1-3H3.
What are the key properties of 1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-methylsulfonylbenzene?
1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-methylsulfonylbenzene has a molecular weight of 311.36 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-methylsulfonylbenzene is sourced from PubChem (CID 117496207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).