5-(1-isocyanatocyclobutyl)-1-benzothiophene 1,1-dioxide

C13H11NO3S — CID 117407216

IUPAC5-(1-isocyanatocyclobutyl)-1-benzothiophene 1,1-dioxide
SMILESO=C=NC1(c2ccc3c(c2)C=CS3(=O)=O)CCC1
InChIInChI=1S/C13H11NO3S/c15-9-14-13(5-1-6-13)11-2-3-12-10(8-11)4-7-18(12,16)17/h2-4,7-8H,1,5-6H2
InChIKeyOCKPMEIJOMJCRI-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.16
Rot. Bonds2

About 5-(1-isocyanatocyclobutyl)-1-benzothiophene 1,1-dioxide

5-(1-isocyanatocyclobutyl)-1-benzothiophene 1,1-dioxide (PubChem CID 117407216) has the molecular formula C13H11NO3S and a molecular weight of 261.30 g/mol. Its IUPAC name is 5-(1-isocyanatocyclobutyl)-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name5-(1-isocyanatocyclobutyl)-1-benzothiophene 1,1-dioxide
PubChem CID117407216
Molecular FormulaC13H11NO3S
Molecular Weight261.30 g/mol
Exact Mass261.05
IUPAC Name5-(1-isocyanatocyclobutyl)-1-benzothiophene 1,1-dioxide
SMILESO=C=NC1(c2ccc3c(c2)C=CS3(=O)=O)CCC1
InChIInChI=1S/C13H11NO3S/c15-9-14-13(5-1-6-13)11-2-3-12-10(8-11)4-7-18(12,16)17/h2-4,7-8H,1,5-6H2
InChIKeyOCKPMEIJOMJCRI-UHFFFAOYSA-N
XLogP2.16
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-(1-isocyanatocyclobutyl)-1-benzothiophene 1,1-dioxide?
The IUPAC name of 5-(1-isocyanatocyclobutyl)-1-benzothiophene 1,1-dioxide (CID 117407216) is 5-(1-isocyanatocyclobutyl)-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 5-(1-isocyanatocyclobutyl)-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 5-(1-isocyanatocyclobutyl)-1-benzothiophene 1,1-dioxide is O=C=NC1(c2ccc3c(c2)C=CS3(=O)=O)CCC1.
What is the InChIKey of 5-(1-isocyanatocyclobutyl)-1-benzothiophene 1,1-dioxide?
The InChIKey is OCKPMEIJOMJCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3S/c15-9-14-13(5-1-6-13)11-2-3-12-10(8-11)4-7-18(12,16)17/h2-4,7-8H,1,5-6H2.
What are the key properties of 5-(1-isocyanatocyclobutyl)-1-benzothiophene 1,1-dioxide?
5-(1-isocyanatocyclobutyl)-1-benzothiophene 1,1-dioxide has a molecular weight of 261.30 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-isocyanatocyclobutyl)-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 117407216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).