6-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one

C12H9NO3S — CID 117370123

IUPAC6-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one
SMILESO=C=NC1(c2ccc3sc(=O)oc3c2)CCC1
InChIInChI=1S/C12H9NO3S/c14-7-13-12(4-1-5-12)8-2-3-10-9(6-8)16-11(15)17-10/h2-3,6H,1,4-5H2
InChIKeyUDQJEIHGJVHSJV-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.57
Rot. Bonds2

About 6-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one

6-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one (PubChem CID 117370123) has the molecular formula C12H9NO3S and a molecular weight of 247.27 g/mol. Its IUPAC name is 6-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name6-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one
PubChem CID117370123
Molecular FormulaC12H9NO3S
Molecular Weight247.27 g/mol
Exact Mass247.03
IUPAC Name6-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one
SMILESO=C=NC1(c2ccc3sc(=O)oc3c2)CCC1
InChIInChI=1S/C12H9NO3S/c14-7-13-12(4-1-5-12)8-2-3-10-9(6-8)16-11(15)17-10/h2-3,6H,1,4-5H2
InChIKeyUDQJEIHGJVHSJV-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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Frequently Asked Questions

What is the IUPAC name of 6-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one?
The IUPAC name of 6-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one (CID 117370123) is 6-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one.
What is the SMILES notation for 6-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one?
The canonical SMILES for 6-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one is O=C=NC1(c2ccc3sc(=O)oc3c2)CCC1.
What is the InChIKey of 6-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one?
The InChIKey is UDQJEIHGJVHSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3S/c14-7-13-12(4-1-5-12)8-2-3-10-9(6-8)16-11(15)17-10/h2-3,6H,1,4-5H2.
What are the key properties of 6-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one?
6-(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 6-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one is sourced from PubChem (CID 117370123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).