7-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one

C12H9NO3S — CID 117370122

IUPAC7-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one
SMILESO=C=NC1(c2cccc3sc(=O)oc23)CCC1
InChIInChI=1S/C12H9NO3S/c14-7-13-12(5-2-6-12)8-3-1-4-9-10(8)16-11(15)17-9/h1,3-4H,2,5-6H2
InChIKeyRVUPQVHJZIDPCF-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.57
Rot. Bonds2

About 7-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one

7-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one (PubChem CID 117370122) has the molecular formula C12H9NO3S and a molecular weight of 247.27 g/mol. Its IUPAC name is 7-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name7-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one
PubChem CID117370122
Molecular FormulaC12H9NO3S
Molecular Weight247.27 g/mol
Exact Mass247.03
IUPAC Name7-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one
SMILESO=C=NC1(c2cccc3sc(=O)oc23)CCC1
InChIInChI=1S/C12H9NO3S/c14-7-13-12(5-2-6-12)8-3-1-4-9-10(8)16-11(15)17-9/h1,3-4H,2,5-6H2
InChIKeyRVUPQVHJZIDPCF-UHFFFAOYSA-N
XLogP2.57
TPSA59.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.57
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

4-(1-isocyanatocyclopropyl)-1,3-benzoxathiol-2-one
CID 117337739
1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopentane-1-carboxylic acid
CID 117414967
6-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one
CID 117370123
2-[1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid
CID 117378690
7-(1-isocyanatocyclopentyl)-3-methyl-1-benzofuran
CID 117355279
6-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117364803
4-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzothiazole
CID 117332709
2-(1-isocyanatocyclobutyl)benzonitrile
CID 117287817
4-(1-isocyanatocyclobutyl)-1,2-benzoxazole
CID 117305314
7-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzoxazole
CID 117305277
3-(1-isocyanatocyclobutyl)-2-methylsulfanylphenol
CID 117342586
7-(1-isocyanatocyclopentyl)-2-methyl-1,3-benzothiazole
CID 117399672

Frequently Asked Questions

What is the IUPAC name of 7-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one?
The IUPAC name of 7-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one (CID 117370122) is 7-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one.
What is the SMILES notation for 7-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one?
The canonical SMILES for 7-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one is O=C=NC1(c2cccc3sc(=O)oc23)CCC1.
What is the InChIKey of 7-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one?
The InChIKey is RVUPQVHJZIDPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3S/c14-7-13-12(5-2-6-12)8-3-1-4-9-10(8)16-11(15)17-9/h1,3-4H,2,5-6H2.
What are the key properties of 7-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one?
7-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one has a molecular weight of 247.27 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one is sourced from PubChem (CID 117370122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).