3-[5-(1-isocyanatocyclopropyl)-2-methoxyphenoxy]thietane

C14H15NO3S — CID 117444349

IUPAC3-[5-(1-isocyanatocyclopropyl)-2-methoxyphenoxy]thietane
SMILESCOc1ccc(C2(N=C=O)CC2)cc1OC1CSC1
InChIInChI=1S/C14H15NO3S/c1-17-12-3-2-10(14(4-5-14)15-9-16)6-13(12)18-11-7-19-8-11/h2-3,6,11H,4-5,7-8H2,1H3
InChIKeyCWFIZQGVUOEZME-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.51
Rot. Bonds5

About 3-[5-(1-isocyanatocyclopropyl)-2-methoxyphenoxy]thietane

3-[5-(1-isocyanatocyclopropyl)-2-methoxyphenoxy]thietane (PubChem CID 117444349) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-[5-(1-isocyanatocyclopropyl)-2-methoxyphenoxy]thietane.

Molecular Properties

Compound Name3-[5-(1-isocyanatocyclopropyl)-2-methoxyphenoxy]thietane
PubChem CID117444349
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name3-[5-(1-isocyanatocyclopropyl)-2-methoxyphenoxy]thietane
SMILESCOc1ccc(C2(N=C=O)CC2)cc1OC1CSC1
InChIInChI=1S/C14H15NO3S/c1-17-12-3-2-10(14(4-5-14)15-9-16)6-13(12)18-11-7-19-8-11/h2-3,6,11H,4-5,7-8H2,1H3
InChIKeyCWFIZQGVUOEZME-UHFFFAOYSA-N
XLogP2.51
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.51
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-[4-(1-isocyanatocyclopentyl)-2-methoxyphenoxy]thietane
CID 117490743
2-cyclobutyloxy-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117463743
2-cyclopentyloxy-4-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117463719
1-cyclopentyloxy-4-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 117435814
1-[4-methoxy-3-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxylic acid
CID 117450144
1-[4-methoxy-3-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid
CID 117493405
4-(1-isocyanatocyclopropyl)-2-methoxy-1-methylsulfanylbenzene
CID 117342569
3-[3-(1-isocyanatocyclopentyl)phenoxy]thietane
CID 117440685
1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopropan-1-ol
CID 117384320
4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene
CID 82085805
1-[5-(1-isocyanatocyclopentyl)-2-methoxyphenyl]-N,N-dimethylmethanamine
CID 117438708
2-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085813

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-isocyanatocyclopropyl)-2-methoxyphenoxy]thietane?
The IUPAC name of 3-[5-(1-isocyanatocyclopropyl)-2-methoxyphenoxy]thietane (CID 117444349) is 3-[5-(1-isocyanatocyclopropyl)-2-methoxyphenoxy]thietane.
What is the SMILES notation for 3-[5-(1-isocyanatocyclopropyl)-2-methoxyphenoxy]thietane?
The canonical SMILES for 3-[5-(1-isocyanatocyclopropyl)-2-methoxyphenoxy]thietane is COc1ccc(C2(N=C=O)CC2)cc1OC1CSC1.
What is the InChIKey of 3-[5-(1-isocyanatocyclopropyl)-2-methoxyphenoxy]thietane?
The InChIKey is CWFIZQGVUOEZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-17-12-3-2-10(14(4-5-14)15-9-16)6-13(12)18-11-7-19-8-11/h2-3,6,11H,4-5,7-8H2,1H3.
What are the key properties of 3-[5-(1-isocyanatocyclopropyl)-2-methoxyphenoxy]thietane?
3-[5-(1-isocyanatocyclopropyl)-2-methoxyphenoxy]thietane has a molecular weight of 277.35 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-isocyanatocyclopropyl)-2-methoxyphenoxy]thietane is sourced from PubChem (CID 117444349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).