2-(1-isocyanatocyclobutyl)-1-methoxy-3-methylsulfanylbenzene

C13H15NO2S — CID 117376765

IUPAC2-(1-isocyanatocyclobutyl)-1-methoxy-3-methylsulfanylbenzene
SMILESCOc1cccc(SC)c1C1(N=C=O)CCC1
InChIInChI=1S/C13H15NO2S/c1-16-10-5-3-6-11(17-2)12(10)13(14-9-15)7-4-8-13/h3,5-6H,4,7-8H2,1-2H3
InChIKeyDNLMTXABSYWDTK-UHFFFAOYSA-N
MW249.33 g/mol
LogP3.13
Rot. Bonds4

About 2-(1-isocyanatocyclobutyl)-1-methoxy-3-methylsulfanylbenzene

2-(1-isocyanatocyclobutyl)-1-methoxy-3-methylsulfanylbenzene (PubChem CID 117376765) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-(1-isocyanatocyclobutyl)-1-methoxy-3-methylsulfanylbenzene.

Molecular Properties

Compound Name2-(1-isocyanatocyclobutyl)-1-methoxy-3-methylsulfanylbenzene
PubChem CID117376765
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name2-(1-isocyanatocyclobutyl)-1-methoxy-3-methylsulfanylbenzene
SMILESCOc1cccc(SC)c1C1(N=C=O)CCC1
InChIInChI=1S/C13H15NO2S/c1-16-10-5-3-6-11(17-2)12(10)13(14-9-15)7-4-8-13/h3,5-6H,4,7-8H2,1-2H3
InChIKeyDNLMTXABSYWDTK-UHFFFAOYSA-N
XLogP3.13
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 53.13
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'}

Analyze 2-(1-isocyanatocyclobutyl)-1-methoxy-3-methylsulfanylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-isocyanatocyclobutyl)-1,4-dimethoxy-3-methylsulfanylbenzene
CID 117448038
2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene
CID 117312016
1-(1-fluoroethyl)-2-(1-isocyanatocyclobutyl)-3-methoxybenzene
CID 117375957
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
2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol
CID 117337958
1-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375925
1-(1-isocyanatocyclopentyl)-2-methoxynaphthalene
CID 117421791
1-bromo-3-fluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117482922
1-(2-methoxy-6-methylsulfanylphenyl)cyclopropan-1-amine
CID 117299512
4-(1-isocyanatocyclopropyl)-2-methoxy-1-methylsulfanylbenzene
CID 117342569

Frequently Asked Questions

What is the IUPAC name of 2-(1-isocyanatocyclobutyl)-1-methoxy-3-methylsulfanylbenzene?
The IUPAC name of 2-(1-isocyanatocyclobutyl)-1-methoxy-3-methylsulfanylbenzene (CID 117376765) is 2-(1-isocyanatocyclobutyl)-1-methoxy-3-methylsulfanylbenzene.
What is the SMILES notation for 2-(1-isocyanatocyclobutyl)-1-methoxy-3-methylsulfanylbenzene?
The canonical SMILES for 2-(1-isocyanatocyclobutyl)-1-methoxy-3-methylsulfanylbenzene is COc1cccc(SC)c1C1(N=C=O)CCC1.
What is the InChIKey of 2-(1-isocyanatocyclobutyl)-1-methoxy-3-methylsulfanylbenzene?
The InChIKey is DNLMTXABSYWDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-16-10-5-3-6-11(17-2)12(10)13(14-9-15)7-4-8-13/h3,5-6H,4,7-8H2,1-2H3.
What are the key properties of 2-(1-isocyanatocyclobutyl)-1-methoxy-3-methylsulfanylbenzene?
2-(1-isocyanatocyclobutyl)-1-methoxy-3-methylsulfanylbenzene has a molecular weight of 249.33 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-isocyanatocyclobutyl)-1-methoxy-3-methylsulfanylbenzene is sourced from PubChem (CID 117376765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).