6-(1-isocyanatocyclobutyl)-5-methoxy-1,3-benzoxathiole

C13H13NO3S — CID 117412599

IUPAC6-(1-isocyanatocyclobutyl)-5-methoxy-1,3-benzoxathiole
SMILESCOc1cc2c(cc1C1(N=C=O)CCC1)OCS2
InChIInChI=1S/C13H13NO3S/c1-16-10-6-12-11(17-8-18-12)5-9(10)13(14-7-15)3-2-4-13/h5-6H,2-4,8H2,1H3
InChIKeyPZNODENFUHCBFA-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.85
Rot. Bonds3

About 6-(1-isocyanatocyclobutyl)-5-methoxy-1,3-benzoxathiole

6-(1-isocyanatocyclobutyl)-5-methoxy-1,3-benzoxathiole (PubChem CID 117412599) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 6-(1-isocyanatocyclobutyl)-5-methoxy-1,3-benzoxathiole.

Molecular Properties

Compound Name6-(1-isocyanatocyclobutyl)-5-methoxy-1,3-benzoxathiole
PubChem CID117412599
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name6-(1-isocyanatocyclobutyl)-5-methoxy-1,3-benzoxathiole
SMILESCOc1cc2c(cc1C1(N=C=O)CCC1)OCS2
InChIInChI=1S/C13H13NO3S/c1-16-10-6-12-11(17-8-18-12)5-9(10)13(14-7-15)3-2-4-13/h5-6H,2-4,8H2,1H3
InChIKeyPZNODENFUHCBFA-UHFFFAOYSA-N
XLogP2.85
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.85
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

7-(1-isocyanatocyclopentyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 117440090
1-(5-methoxy-1,3-benzoxathiol-6-yl)cyclopentan-1-amine
CID 117381881
6-(1-isocyanatocyclopropyl)-5-methoxy-2,3-dihydro-1-benzofuran
CID 117333993
1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375926
4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117348075
2-hydroxy-5-(1-isocyanatocyclobutyl)-4-methoxybenzoic acid
CID 117412016
1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-(trifluoromethyl)benzene
CID 117485360
1-(1-isocyanatocyclobutyl)-3,5-dimethoxy-2-methylbenzene
CID 117370308
1-ethyl-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene
CID 117370449
5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333938
2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene
CID 117425985
1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-methylsulfonylbenzene
CID 117496207

Frequently Asked Questions

What is the IUPAC name of 6-(1-isocyanatocyclobutyl)-5-methoxy-1,3-benzoxathiole?
The IUPAC name of 6-(1-isocyanatocyclobutyl)-5-methoxy-1,3-benzoxathiole (CID 117412599) is 6-(1-isocyanatocyclobutyl)-5-methoxy-1,3-benzoxathiole.
What is the SMILES notation for 6-(1-isocyanatocyclobutyl)-5-methoxy-1,3-benzoxathiole?
The canonical SMILES for 6-(1-isocyanatocyclobutyl)-5-methoxy-1,3-benzoxathiole is COc1cc2c(cc1C1(N=C=O)CCC1)OCS2.
What is the InChIKey of 6-(1-isocyanatocyclobutyl)-5-methoxy-1,3-benzoxathiole?
The InChIKey is PZNODENFUHCBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-16-10-6-12-11(17-8-18-12)5-9(10)13(14-7-15)3-2-4-13/h5-6H,2-4,8H2,1H3.
What are the key properties of 6-(1-isocyanatocyclobutyl)-5-methoxy-1,3-benzoxathiole?
6-(1-isocyanatocyclobutyl)-5-methoxy-1,3-benzoxathiole has a molecular weight of 263.32 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-isocyanatocyclobutyl)-5-methoxy-1,3-benzoxathiole is sourced from PubChem (CID 117412599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).