6-(1-isocyanatocyclobutyl)-5-methylsulfonyl-2,3-dihydro-1,4-benzodioxine

C14H15NO5S — CID 117494119

IUPAC6-(1-isocyanatocyclobutyl)-5-methylsulfonyl-2,3-dihydro-1,4-benzodioxine
SMILESCS(=O)(=O)c1c(C2(N=C=O)CCC2)ccc2c1OCCO2
InChIInChI=1S/C14H15NO5S/c1-21(17,18)13-10(14(15-9-16)5-2-6-14)3-4-11-12(13)20-8-7-19-11/h3-4H,2,5-8H2,1H3
InChIKeyYOTIQWGRRWPEJA-UHFFFAOYSA-N
MW309.34 g/mol
LogP1.58
Rot. Bonds3

About 6-(1-isocyanatocyclobutyl)-5-methylsulfonyl-2,3-dihydro-1,4-benzodioxine

6-(1-isocyanatocyclobutyl)-5-methylsulfonyl-2,3-dihydro-1,4-benzodioxine (PubChem CID 117494119) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is 6-(1-isocyanatocyclobutyl)-5-methylsulfonyl-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-(1-isocyanatocyclobutyl)-5-methylsulfonyl-2,3-dihydro-1,4-benzodioxine
PubChem CID117494119
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name6-(1-isocyanatocyclobutyl)-5-methylsulfonyl-2,3-dihydro-1,4-benzodioxine
SMILESCS(=O)(=O)c1c(C2(N=C=O)CCC2)ccc2c1OCCO2
InChIInChI=1S/C14H15NO5S/c1-21(17,18)13-10(14(15-9-16)5-2-6-14)3-4-11-12(13)20-8-7-19-11/h3-4H,2,5-8H2,1H3
InChIKeyYOTIQWGRRWPEJA-UHFFFAOYSA-N
XLogP1.58
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 51.58
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

7-(1-isocyanatocyclobutyl)-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117463717
5-ethyl-6-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117364695
6-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117364803
1-(1-isocyanatocyclobutyl)-4-methyl-2-methylsulfonylbenzene
CID 117417468
6-chloro-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117382433
4-fluoro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran
CID 117370100
5-fluoro-8-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117341662
7-(1-isocyanatocyclobutyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine
CID 117482111
5-fluoro-7-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117447554
7-(1-isocyanatocyclopentyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 117440090
1-fluoro-2-(1-isocyanatocyclobutyl)-5-methyl-4-methylsulfonylbenzene
CID 117455388
1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-methylsulfonylbenzene
CID 117496207

Frequently Asked Questions

What is the IUPAC name of 6-(1-isocyanatocyclobutyl)-5-methylsulfonyl-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-(1-isocyanatocyclobutyl)-5-methylsulfonyl-2,3-dihydro-1,4-benzodioxine (CID 117494119) is 6-(1-isocyanatocyclobutyl)-5-methylsulfonyl-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-(1-isocyanatocyclobutyl)-5-methylsulfonyl-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-(1-isocyanatocyclobutyl)-5-methylsulfonyl-2,3-dihydro-1,4-benzodioxine is CS(=O)(=O)c1c(C2(N=C=O)CCC2)ccc2c1OCCO2.
What is the InChIKey of 6-(1-isocyanatocyclobutyl)-5-methylsulfonyl-2,3-dihydro-1,4-benzodioxine?
The InChIKey is YOTIQWGRRWPEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c1-21(17,18)13-10(14(15-9-16)5-2-6-14)3-4-11-12(13)20-8-7-19-11/h3-4H,2,5-8H2,1H3.
What are the key properties of 6-(1-isocyanatocyclobutyl)-5-methylsulfonyl-2,3-dihydro-1,4-benzodioxine?
6-(1-isocyanatocyclobutyl)-5-methylsulfonyl-2,3-dihydro-1,4-benzodioxine has a molecular weight of 309.34 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-isocyanatocyclobutyl)-5-methylsulfonyl-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 117494119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).