4-(1-isocyanatocyclopropyl)-1,3-benzoxathiol-2-one

C11H7NO3S — CID 117337739

IUPAC4-(1-isocyanatocyclopropyl)-1,3-benzoxathiol-2-one
SMILESO=C=NC1(c2cccc3oc(=O)sc23)CC1
InChIInChI=1S/C11H7NO3S/c13-6-12-11(4-5-11)7-2-1-3-8-9(7)16-10(14)15-8/h1-3H,4-5H2
InChIKeyBHFSZGXJALDNIB-UHFFFAOYSA-N
MW233.25 g/mol
LogP2.18
Rot. Bonds2

About 4-(1-isocyanatocyclopropyl)-1,3-benzoxathiol-2-one

4-(1-isocyanatocyclopropyl)-1,3-benzoxathiol-2-one (PubChem CID 117337739) has the molecular formula C11H7NO3S and a molecular weight of 233.25 g/mol. Its IUPAC name is 4-(1-isocyanatocyclopropyl)-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name4-(1-isocyanatocyclopropyl)-1,3-benzoxathiol-2-one
PubChem CID117337739
Molecular FormulaC11H7NO3S
Molecular Weight233.25 g/mol
Exact Mass233.01
IUPAC Name4-(1-isocyanatocyclopropyl)-1,3-benzoxathiol-2-one
SMILESO=C=NC1(c2cccc3oc(=O)sc23)CC1
InChIInChI=1S/C11H7NO3S/c13-6-12-11(4-5-11)7-2-1-3-8-9(7)16-10(14)15-8/h1-3H,4-5H2
InChIKeyBHFSZGXJALDNIB-UHFFFAOYSA-N
XLogP2.18
TPSA59.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 52.18
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 4-(1-isocyanatocyclopropyl)-1,3-benzoxathiol-2-one?
The IUPAC name of 4-(1-isocyanatocyclopropyl)-1,3-benzoxathiol-2-one (CID 117337739) is 4-(1-isocyanatocyclopropyl)-1,3-benzoxathiol-2-one.
What is the SMILES notation for 4-(1-isocyanatocyclopropyl)-1,3-benzoxathiol-2-one?
The canonical SMILES for 4-(1-isocyanatocyclopropyl)-1,3-benzoxathiol-2-one is O=C=NC1(c2cccc3oc(=O)sc23)CC1.
What is the InChIKey of 4-(1-isocyanatocyclopropyl)-1,3-benzoxathiol-2-one?
The InChIKey is BHFSZGXJALDNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO3S/c13-6-12-11(4-5-11)7-2-1-3-8-9(7)16-10(14)15-8/h1-3H,4-5H2.
What are the key properties of 4-(1-isocyanatocyclopropyl)-1,3-benzoxathiol-2-one?
4-(1-isocyanatocyclopropyl)-1,3-benzoxathiol-2-one has a molecular weight of 233.25 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isocyanatocyclopropyl)-1,3-benzoxathiol-2-one is sourced from PubChem (CID 117337739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).