4-[4-(1-isocyanatocyclopropyl)phenoxy]thiane

C15H17NO2S — CID 117440692

IUPAC4-[4-(1-isocyanatocyclopropyl)phenoxy]thiane
SMILESO=C=NC1(c2ccc(OC3CCSCC3)cc2)CC1
InChIInChI=1S/C15H17NO2S/c17-11-16-15(7-8-15)12-1-3-13(4-2-12)18-14-5-9-19-10-6-14/h1-4,14H,5-10H2
InChIKeyKNEUYHLAZKJFOW-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.29
Rot. Bonds4

About 4-[4-(1-isocyanatocyclopropyl)phenoxy]thiane

4-[4-(1-isocyanatocyclopropyl)phenoxy]thiane (PubChem CID 117440692) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 4-[4-(1-isocyanatocyclopropyl)phenoxy]thiane.

Molecular Properties

Compound Name4-[4-(1-isocyanatocyclopropyl)phenoxy]thiane
PubChem CID117440692
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name4-[4-(1-isocyanatocyclopropyl)phenoxy]thiane
SMILESO=C=NC1(c2ccc(OC3CCSCC3)cc2)CC1
InChIInChI=1S/C15H17NO2S/c17-11-16-15(7-8-15)12-1-3-13(4-2-12)18-14-5-9-19-10-6-14/h1-4,14H,5-10H2
InChIKeyKNEUYHLAZKJFOW-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
1-[4-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid
CID 117446527
1-[4-(thian-4-yloxy)phenyl]cyclopentan-1-amine
CID 117445004
4-(4-bromophenoxy)thiane
CID 134090229
3-[3-(1-isocyanatocyclopentyl)phenoxy]thietane
CID 117440685
1-cyclopentyloxy-4-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 117435814
2-chloro-1-cyclobutyloxy-4-(1-isocyanatocyclopentyl)benzene
CID 117471227
1-(difluoromethoxy)-4-(1-isocyanatocyclopentyl)benzene
CID 117385253
4-(4-methylsulfanylphenoxy)thiane
CID 134106830
2-cyclopentyloxy-4-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117463719
1-cyclohexyl-4-(1-isocyanatocyclobutyl)benzene
CID 117391758

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-isocyanatocyclopropyl)phenoxy]thiane?
The IUPAC name of 4-[4-(1-isocyanatocyclopropyl)phenoxy]thiane (CID 117440692) is 4-[4-(1-isocyanatocyclopropyl)phenoxy]thiane.
What is the SMILES notation for 4-[4-(1-isocyanatocyclopropyl)phenoxy]thiane?
The canonical SMILES for 4-[4-(1-isocyanatocyclopropyl)phenoxy]thiane is O=C=NC1(c2ccc(OC3CCSCC3)cc2)CC1.
What is the InChIKey of 4-[4-(1-isocyanatocyclopropyl)phenoxy]thiane?
The InChIKey is KNEUYHLAZKJFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c17-11-16-15(7-8-15)12-1-3-13(4-2-12)18-14-5-9-19-10-6-14/h1-4,14H,5-10H2.
What are the key properties of 4-[4-(1-isocyanatocyclopropyl)phenoxy]thiane?
4-[4-(1-isocyanatocyclopropyl)phenoxy]thiane 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 4-[4-(1-isocyanatocyclopropyl)phenoxy]thiane is sourced from PubChem (CID 117440692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).