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

C16H19NO2S — CID 117467714

IUPAC3-[3-(1-isocyanatocyclopentyl)phenoxy]thiolane
SMILESO=C=NC1(c2cccc(OC3CCSC3)c2)CCCC1
InChIInChI=1S/C16H19NO2S/c18-12-17-16(7-1-2-8-16)13-4-3-5-14(10-13)19-15-6-9-20-11-15/h3-5,10,15H,1-2,6-9,11H2
InChIKeyYRDVIUXADYFFDJ-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.68
Rot. Bonds4

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

3-[3-(1-isocyanatocyclopentyl)phenoxy]thiolane (PubChem CID 117467714) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-[3-(1-isocyanatocyclopentyl)phenoxy]thiolane.

Molecular Properties

Compound Name3-[3-(1-isocyanatocyclopentyl)phenoxy]thiolane
PubChem CID117467714
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name3-[3-(1-isocyanatocyclopentyl)phenoxy]thiolane
SMILESO=C=NC1(c2cccc(OC3CCSC3)c2)CCCC1
InChIInChI=1S/C16H19NO2S/c18-12-17-16(7-1-2-8-16)13-4-3-5-14(10-13)19-15-6-9-20-11-15/h3-5,10,15H,1-2,6-9,11H2
InChIKeyYRDVIUXADYFFDJ-UHFFFAOYSA-N
XLogP3.68
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.68
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]thietane
CID 117440685
1-cyclobutyloxy-3-(1-isocyanatocyclopropyl)benzene
CID 117330574
1-[3-(thiolan-3-yloxy)phenyl]cyclopentan-1-amine
CID 117413849
4-[4-(1-isocyanatocyclopropyl)phenoxy]thiane
CID 117440692
3-[2-(1-isocyanatocyclobutyl)-6-methoxyphenoxy]thiolane
CID 117490753
1-[3-(thian-3-yloxy)phenyl]cyclobutan-1-amine
CID 117413862
3-[2-(1-isocyanatocyclobutyl)phenoxy]thiane
CID 117467697
3-[4-(1-isocyanatocyclopentyl)-2-methoxyphenoxy]thietane
CID 117490743
1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol
CID 117112621
1-ethoxy-3-(1-isocyanatocyclopropyl)benzene
CID 105455219
[3-(1-isocyanatocyclobutyl)phenyl]cycloheptane
CID 117426969
3-[3-(1-isocyanatocyclopentyl)phenyl]oxetane
CID 117360091

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-isocyanatocyclopentyl)phenoxy]thiolane?
The IUPAC name of 3-[3-(1-isocyanatocyclopentyl)phenoxy]thiolane (CID 117467714) is 3-[3-(1-isocyanatocyclopentyl)phenoxy]thiolane.
What is the SMILES notation for 3-[3-(1-isocyanatocyclopentyl)phenoxy]thiolane?
The canonical SMILES for 3-[3-(1-isocyanatocyclopentyl)phenoxy]thiolane is O=C=NC1(c2cccc(OC3CCSC3)c2)CCCC1.
What is the InChIKey of 3-[3-(1-isocyanatocyclopentyl)phenoxy]thiolane?
The InChIKey is YRDVIUXADYFFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c18-12-17-16(7-1-2-8-16)13-4-3-5-14(10-13)19-15-6-9-20-11-15/h3-5,10,15H,1-2,6-9,11H2.
What are the key properties of 3-[3-(1-isocyanatocyclopentyl)phenoxy]thiolane?
3-[3-(1-isocyanatocyclopentyl)phenoxy]thiolane has a molecular weight of 289.40 g/mol, XLogP of 3.68, 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]thiolane is sourced from PubChem (CID 117467714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).