3-[4-(1-isocyanatocyclopentyl)-2-methoxyphenoxy]thietane

C16H19NO3S — CID 117490743

IUPAC3-[4-(1-isocyanatocyclopentyl)-2-methoxyphenoxy]thietane
SMILESCOc1cc(C2(N=C=O)CCCC2)ccc1OC1CSC1
InChIInChI=1S/C16H19NO3S/c1-19-15-8-12(16(17-11-18)6-2-3-7-16)4-5-14(15)20-13-9-21-10-13/h4-5,8,13H,2-3,6-7,9-10H2,1H3
InChIKeyFQYRNKDLZVVUQV-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.29
Rot. Bonds5

About 3-[4-(1-isocyanatocyclopentyl)-2-methoxyphenoxy]thietane

3-[4-(1-isocyanatocyclopentyl)-2-methoxyphenoxy]thietane (PubChem CID 117490743) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-[4-(1-isocyanatocyclopentyl)-2-methoxyphenoxy]thietane.

Molecular Properties

Compound Name3-[4-(1-isocyanatocyclopentyl)-2-methoxyphenoxy]thietane
PubChem CID117490743
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name3-[4-(1-isocyanatocyclopentyl)-2-methoxyphenoxy]thietane
SMILESCOc1cc(C2(N=C=O)CCCC2)ccc1OC1CSC1
InChIInChI=1S/C16H19NO3S/c1-19-15-8-12(16(17-11-18)6-2-3-7-16)4-5-14(15)20-13-9-21-10-13/h4-5,8,13H,2-3,6-7,9-10H2,1H3
InChIKeyFQYRNKDLZVVUQV-UHFFFAOYSA-N
XLogP3.29
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.29
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-[5-(1-isocyanatocyclopropyl)-2-methoxyphenoxy]thietane
CID 117444349
2-cyclobutyloxy-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117463743
1-cyclopentyloxy-4-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 117435814
2-cyclopentyloxy-4-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117463719
1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopentan-1-amine
CID 117448437
3-[3-(1-isocyanatocyclopentyl)phenoxy]thietane
CID 117440685
4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene
CID 82085805
1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid
CID 117493404
1-[5-(1-isocyanatocyclopentyl)-2-methoxyphenyl]-N,N-dimethylmethanamine
CID 117438708
2-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085813
1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopropan-1-ol
CID 117384320
2-chloro-1-cyclobutyloxy-4-(1-isocyanatocyclopentyl)benzene
CID 117471227

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-isocyanatocyclopentyl)-2-methoxyphenoxy]thietane?
The IUPAC name of 3-[4-(1-isocyanatocyclopentyl)-2-methoxyphenoxy]thietane (CID 117490743) is 3-[4-(1-isocyanatocyclopentyl)-2-methoxyphenoxy]thietane.
What is the SMILES notation for 3-[4-(1-isocyanatocyclopentyl)-2-methoxyphenoxy]thietane?
The canonical SMILES for 3-[4-(1-isocyanatocyclopentyl)-2-methoxyphenoxy]thietane is COc1cc(C2(N=C=O)CCCC2)ccc1OC1CSC1.
What is the InChIKey of 3-[4-(1-isocyanatocyclopentyl)-2-methoxyphenoxy]thietane?
The InChIKey is FQYRNKDLZVVUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-19-15-8-12(16(17-11-18)6-2-3-7-16)4-5-14(15)20-13-9-21-10-13/h4-5,8,13H,2-3,6-7,9-10H2,1H3.
What are the key properties of 3-[4-(1-isocyanatocyclopentyl)-2-methoxyphenoxy]thietane?
3-[4-(1-isocyanatocyclopentyl)-2-methoxyphenoxy]thietane has a molecular weight of 305.40 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-isocyanatocyclopentyl)-2-methoxyphenoxy]thietane is sourced from PubChem (CID 117490743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).