3-[3-(1-isocyanatocyclopentyl)phenoxy]thietane

C15H17NO2S — CID 117440685

IUPAC3-[3-(1-isocyanatocyclopentyl)phenoxy]thietane
SMILESO=C=NC1(c2cccc(OC3CSC3)c2)CCCC1
InChIInChI=1S/C15H17NO2S/c17-11-16-15(6-1-2-7-15)12-4-3-5-13(8-12)18-14-9-19-10-14/h3-5,8,14H,1-2,6-7,9-10H2
InChIKeyKWJKJXLZWWKYHR-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.29
Rot. Bonds4

About 3-[3-(1-isocyanatocyclopentyl)phenoxy]thietane

3-[3-(1-isocyanatocyclopentyl)phenoxy]thietane (PubChem CID 117440685) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 3-[3-(1-isocyanatocyclopentyl)phenoxy]thietane.

Molecular Properties

Compound Name3-[3-(1-isocyanatocyclopentyl)phenoxy]thietane
PubChem CID117440685
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name3-[3-(1-isocyanatocyclopentyl)phenoxy]thietane
SMILESO=C=NC1(c2cccc(OC3CSC3)c2)CCCC1
InChIInChI=1S/C15H17NO2S/c17-11-16-15(6-1-2-7-15)12-4-3-5-13(8-12)18-14-9-19-10-14/h3-5,8,14H,1-2,6-7,9-10H2
InChIKeyKWJKJXLZWWKYHR-UHFFFAOYSA-N
XLogP3.29
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.29
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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Related Compounds

3-[3-(1-isocyanatocyclopentyl)phenoxy]thiolane
CID 117467714
1-cyclobutyloxy-3-(1-isocyanatocyclopropyl)benzene
CID 117330574
3-[4-(1-isocyanatocyclopentyl)-2-methoxyphenoxy]thietane
CID 117490743
3-[5-(1-isocyanatocyclopropyl)-2-methoxyphenoxy]thietane
CID 117444349
1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol
CID 117112621
1-ethoxy-3-(1-isocyanatocyclopropyl)benzene
CID 105455219
3-[3-(1-isocyanatocyclopentyl)phenyl]oxetane
CID 117360091
1-(1-isocyanatocyclobutyl)-3-phenylbenzene
CID 117376590
1-[3-(1-isocyanatocyclobutyl)phenyl]pyrrolidine
CID 117358095
1-[3-(thiolan-3-yloxy)phenyl]cyclopentan-1-amine
CID 117413849
1-(1-isocyanatocyclopentyl)-3-(2-methoxy-2-methylpropyl)benzene
CID 117112620
4-[4-(1-isocyanatocyclopropyl)phenoxy]thiane
CID 117440692

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-isocyanatocyclopentyl)phenoxy]thietane?
The IUPAC name of 3-[3-(1-isocyanatocyclopentyl)phenoxy]thietane (CID 117440685) is 3-[3-(1-isocyanatocyclopentyl)phenoxy]thietane.
What is the SMILES notation for 3-[3-(1-isocyanatocyclopentyl)phenoxy]thietane?
The canonical SMILES for 3-[3-(1-isocyanatocyclopentyl)phenoxy]thietane is O=C=NC1(c2cccc(OC3CSC3)c2)CCCC1.
What is the InChIKey of 3-[3-(1-isocyanatocyclopentyl)phenoxy]thietane?
The InChIKey is KWJKJXLZWWKYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c17-11-16-15(6-1-2-7-15)12-4-3-5-13(8-12)18-14-9-19-10-14/h3-5,8,14H,1-2,6-7,9-10H2.
What are the key properties of 3-[3-(1-isocyanatocyclopentyl)phenoxy]thietane?
3-[3-(1-isocyanatocyclopentyl)phenoxy]thietane has a molecular weight of 275.37 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-isocyanatocyclopentyl)phenoxy]thietane is sourced from PubChem (CID 117440685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).