3-[2-(1-isocyanatocyclobutyl)-6-methoxyphenoxy]thiolane

C16H19NO3S — CID 117490753

IUPAC3-[2-(1-isocyanatocyclobutyl)-6-methoxyphenoxy]thiolane
SMILESCOc1cccc(C2(N=C=O)CCC2)c1OC1CCSC1
InChIInChI=1S/C16H19NO3S/c1-19-14-5-2-4-13(16(17-11-18)7-3-8-16)15(14)20-12-6-9-21-10-12/h2,4-5,12H,3,6-10H2,1H3
InChIKeyNISNKVBEDOLNLX-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.29
Rot. Bonds5

About 3-[2-(1-isocyanatocyclobutyl)-6-methoxyphenoxy]thiolane

3-[2-(1-isocyanatocyclobutyl)-6-methoxyphenoxy]thiolane (PubChem CID 117490753) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-[2-(1-isocyanatocyclobutyl)-6-methoxyphenoxy]thiolane.

Molecular Properties

Compound Name3-[2-(1-isocyanatocyclobutyl)-6-methoxyphenoxy]thiolane
PubChem CID117490753
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name3-[2-(1-isocyanatocyclobutyl)-6-methoxyphenoxy]thiolane
SMILESCOc1cccc(C2(N=C=O)CCC2)c1OC1CCSC1
InChIInChI=1S/C16H19NO3S/c1-19-14-5-2-4-13(16(17-11-18)7-3-8-16)15(14)20-12-6-9-21-10-12/h2,4-5,12H,3,6-10H2,1H3
InChIKeyNISNKVBEDOLNLX-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

1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]cyclobutan-1-amine
CID 117448431
3-[2-(1-isocyanatocyclobutyl)phenoxy]thiane
CID 117467697
3-[2-(1-isocyanatocyclopropyl)-6-methoxyphenoxy]oxolane
CID 117440099
1-[1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]cyclopropyl]ethanamine
CID 117473681
3-[3-(1-isocyanatocyclopentyl)phenoxy]thiolane
CID 117467714
[1-[3-methoxy-2-(thian-4-yloxy)phenyl]cyclobutyl]methanamine
CID 117492478
1-[[3-methoxy-2-(thiolan-3-yloxy)phenyl]methyl]cyclopropan-1-amine
CID 117448469
1-ethyl-3-(1-isocyanatocyclobutyl)-2-methoxybenzene
CID 117334412
[1-[3-methoxy-2-(thietan-3-yloxy)phenyl]cyclobutyl]methanamine
CID 117448428
2-[3-methoxy-2-(thiolan-3-yloxy)phenyl]acetic acid
CID 117424669
5-chloro-2-cyclopropyloxy-1-(1-isocyanatocyclopentyl)-3-methoxybenzene
CID 117492677
1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylsulfanylbenzene
CID 117413329

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-isocyanatocyclobutyl)-6-methoxyphenoxy]thiolane?
The IUPAC name of 3-[2-(1-isocyanatocyclobutyl)-6-methoxyphenoxy]thiolane (CID 117490753) is 3-[2-(1-isocyanatocyclobutyl)-6-methoxyphenoxy]thiolane.
What is the SMILES notation for 3-[2-(1-isocyanatocyclobutyl)-6-methoxyphenoxy]thiolane?
The canonical SMILES for 3-[2-(1-isocyanatocyclobutyl)-6-methoxyphenoxy]thiolane is COc1cccc(C2(N=C=O)CCC2)c1OC1CCSC1.
What is the InChIKey of 3-[2-(1-isocyanatocyclobutyl)-6-methoxyphenoxy]thiolane?
The InChIKey is NISNKVBEDOLNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-19-14-5-2-4-13(16(17-11-18)7-3-8-16)15(14)20-12-6-9-21-10-12/h2,4-5,12H,3,6-10H2,1H3.
What are the key properties of 3-[2-(1-isocyanatocyclobutyl)-6-methoxyphenoxy]thiolane?
3-[2-(1-isocyanatocyclobutyl)-6-methoxyphenoxy]thiolane 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-[2-(1-isocyanatocyclobutyl)-6-methoxyphenoxy]thiolane is sourced from PubChem (CID 117490753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).