2-(1-isocyanatocyclobutyl)-1,4-dimethoxy-3-methylsulfanylbenzene

C14H17NO3S — CID 117448038

IUPAC2-(1-isocyanatocyclobutyl)-1,4-dimethoxy-3-methylsulfanylbenzene
SMILESCOc1ccc(OC)c(C2(N=C=O)CCC2)c1SC
InChIInChI=1S/C14H17NO3S/c1-17-10-5-6-11(18-2)13(19-3)12(10)14(15-9-16)7-4-8-14/h5-6H,4,7-8H2,1-3H3
InChIKeyCTXMAFKIXSJRQG-UHFFFAOYSA-N
MW279.36 g/mol
LogP3.14
Rot. Bonds5

About 2-(1-isocyanatocyclobutyl)-1,4-dimethoxy-3-methylsulfanylbenzene

2-(1-isocyanatocyclobutyl)-1,4-dimethoxy-3-methylsulfanylbenzene (PubChem CID 117448038) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-(1-isocyanatocyclobutyl)-1,4-dimethoxy-3-methylsulfanylbenzene.

Molecular Properties

Compound Name2-(1-isocyanatocyclobutyl)-1,4-dimethoxy-3-methylsulfanylbenzene
PubChem CID117448038
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name2-(1-isocyanatocyclobutyl)-1,4-dimethoxy-3-methylsulfanylbenzene
SMILESCOc1ccc(OC)c(C2(N=C=O)CCC2)c1SC
InChIInChI=1S/C14H17NO3S/c1-17-10-5-6-11(18-2)13(19-3)12(10)14(15-9-16)7-4-8-14/h5-6H,4,7-8H2,1-3H3
InChIKeyCTXMAFKIXSJRQG-UHFFFAOYSA-N
XLogP3.14
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-isocyanatocyclobutyl)-1-methoxy-3-methylsulfanylbenzene
CID 117376765
1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylsulfanylbenzene
CID 117413329
1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350102
2-chloro-3-(1-isocyanatocyclopentyl)-1,4-dimethoxybenzene
CID 117452301
1-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375925
2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol
CID 117337958
1-bromo-3-fluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117482922
2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene
CID 117312016
3-fluoro-2-(1-isocyanatocyclopropyl)-1-methoxy-4-methylbenzene
CID 84787808
2,3-difluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350111
1-(1-isocyanatocyclopentyl)-2-methoxynaphthalene
CID 117421791
1-(1-fluoroethyl)-2-(1-isocyanatocyclobutyl)-3-methoxybenzene
CID 117375957

Frequently Asked Questions

What is the IUPAC name of 2-(1-isocyanatocyclobutyl)-1,4-dimethoxy-3-methylsulfanylbenzene?
The IUPAC name of 2-(1-isocyanatocyclobutyl)-1,4-dimethoxy-3-methylsulfanylbenzene (CID 117448038) is 2-(1-isocyanatocyclobutyl)-1,4-dimethoxy-3-methylsulfanylbenzene.
What is the SMILES notation for 2-(1-isocyanatocyclobutyl)-1,4-dimethoxy-3-methylsulfanylbenzene?
The canonical SMILES for 2-(1-isocyanatocyclobutyl)-1,4-dimethoxy-3-methylsulfanylbenzene is COc1ccc(OC)c(C2(N=C=O)CCC2)c1SC.
What is the InChIKey of 2-(1-isocyanatocyclobutyl)-1,4-dimethoxy-3-methylsulfanylbenzene?
The InChIKey is CTXMAFKIXSJRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-17-10-5-6-11(18-2)13(19-3)12(10)14(15-9-16)7-4-8-14/h5-6H,4,7-8H2,1-3H3.
What are the key properties of 2-(1-isocyanatocyclobutyl)-1,4-dimethoxy-3-methylsulfanylbenzene?
2-(1-isocyanatocyclobutyl)-1,4-dimethoxy-3-methylsulfanylbenzene has a molecular weight of 279.36 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-isocyanatocyclobutyl)-1,4-dimethoxy-3-methylsulfanylbenzene is sourced from PubChem (CID 117448038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).