3-[2-(1-isocyanatocyclobutyl)phenoxy]thietane 1,1-dioxide

C14H15NO4S — CID 117473332

IUPAC3-[2-(1-isocyanatocyclobutyl)phenoxy]thietane 1,1-dioxide
SMILESO=C=NC1(c2ccccc2OC2CS(=O)(=O)C2)CCC1
InChIInChI=1S/C14H15NO4S/c16-10-15-14(6-3-7-14)12-4-1-2-5-13(12)19-11-8-20(17,18)9-11/h1-2,4-5,11H,3,6-9H2
InChIKeyYNNQQZZXOIKBJM-UHFFFAOYSA-N
MW293.34 g/mol
LogP1.58
Rot. Bonds4

About 3-[2-(1-isocyanatocyclobutyl)phenoxy]thietane 1,1-dioxide

3-[2-(1-isocyanatocyclobutyl)phenoxy]thietane 1,1-dioxide (PubChem CID 117473332) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is 3-[2-(1-isocyanatocyclobutyl)phenoxy]thietane 1,1-dioxide.

Molecular Properties

Compound Name3-[2-(1-isocyanatocyclobutyl)phenoxy]thietane 1,1-dioxide
PubChem CID117473332
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name3-[2-(1-isocyanatocyclobutyl)phenoxy]thietane 1,1-dioxide
SMILESO=C=NC1(c2ccccc2OC2CS(=O)(=O)C2)CCC1
InChIInChI=1S/C14H15NO4S/c16-10-15-14(6-3-7-14)12-4-1-2-5-13(12)19-11-8-20(17,18)9-11/h1-2,4-5,11H,3,6-9H2
InChIKeyYNNQQZZXOIKBJM-UHFFFAOYSA-N
XLogP1.58
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.58
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

3-[2-(1-isocyanatocyclobutyl)phenoxy]thiane
CID 117467697
2-(1-isocyanatocyclobutyl)benzonitrile
CID 117287817
2-(1,1-dioxothietan-3-yl)oxyphenol
CID 84680339
2-(1-isocyanatocyclobutyl)-6-phenylmethoxyphenol
CID 117476020
3-[2-(1-isocyanatocyclobutyl)-6-methoxyphenoxy]thiolane
CID 117490753
1-cyclopentyl-2-(1-isocyanatocyclopentyl)benzene
CID 117391765
1-cyclopentyloxy-2-(1-isocyanatocyclopropyl)-3-methylbenzene
CID 117396763
1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylsulfanylbenzene
CID 117413329
2-[2-(1-isocyanatocyclobutyl)phenyl]triazole
CID 117353108
1-fluoro-2-(1-isocyanatocyclopropyl)benzene
CID 82074923
4-[2-(1-isocyanatocyclopentyl)phenyl]-1-methylpiperidine
CID 117458036
3-isocyanato-3-(2-methoxyphenyl)cyclobutan-1-one
CID 115029902

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-isocyanatocyclobutyl)phenoxy]thietane 1,1-dioxide?
The IUPAC name of 3-[2-(1-isocyanatocyclobutyl)phenoxy]thietane 1,1-dioxide (CID 117473332) is 3-[2-(1-isocyanatocyclobutyl)phenoxy]thietane 1,1-dioxide.
What is the SMILES notation for 3-[2-(1-isocyanatocyclobutyl)phenoxy]thietane 1,1-dioxide?
The canonical SMILES for 3-[2-(1-isocyanatocyclobutyl)phenoxy]thietane 1,1-dioxide is O=C=NC1(c2ccccc2OC2CS(=O)(=O)C2)CCC1.
What is the InChIKey of 3-[2-(1-isocyanatocyclobutyl)phenoxy]thietane 1,1-dioxide?
The InChIKey is YNNQQZZXOIKBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c16-10-15-14(6-3-7-14)12-4-1-2-5-13(12)19-11-8-20(17,18)9-11/h1-2,4-5,11H,3,6-9H2.
What are the key properties of 3-[2-(1-isocyanatocyclobutyl)phenoxy]thietane 1,1-dioxide?
3-[2-(1-isocyanatocyclobutyl)phenoxy]thietane 1,1-dioxide has a molecular weight of 293.34 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-isocyanatocyclobutyl)phenoxy]thietane 1,1-dioxide is sourced from PubChem (CID 117473332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).