3-[2-(1-isocyanatocyclobutyl)phenoxy]thiane

C16H19NO2S — CID 117467697

IUPAC3-[2-(1-isocyanatocyclobutyl)phenoxy]thiane
SMILESO=C=NC1(c2ccccc2OC2CCCSC2)CCC1
InChIInChI=1S/C16H19NO2S/c18-12-17-16(8-4-9-16)14-6-1-2-7-15(14)19-13-5-3-10-20-11-13/h1-2,6-7,13H,3-5,8-11H2
InChIKeyVHNDWBPZKVYYES-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.68
Rot. Bonds4

About 3-[2-(1-isocyanatocyclobutyl)phenoxy]thiane

3-[2-(1-isocyanatocyclobutyl)phenoxy]thiane (PubChem CID 117467697) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-[2-(1-isocyanatocyclobutyl)phenoxy]thiane.

Molecular Properties

Compound Name3-[2-(1-isocyanatocyclobutyl)phenoxy]thiane
PubChem CID117467697
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name3-[2-(1-isocyanatocyclobutyl)phenoxy]thiane
SMILESO=C=NC1(c2ccccc2OC2CCCSC2)CCC1
InChIInChI=1S/C16H19NO2S/c18-12-17-16(8-4-9-16)14-6-1-2-7-15(14)19-13-5-3-10-20-11-13/h1-2,6-7,13H,3-5,8-11H2
InChIKeyVHNDWBPZKVYYES-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

11b-(fluoromethyl)spiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclobutane]-2-amine
CID 144677810
1-Cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclopropyl)benzene
CID 117370107
1-Cyclopropyloxy-4-fluoro-2-(1-isocyanatocyclobutyl)benzene
CID 117370119
1-(Cyclopropylmethoxy)-4-fluoro-2-(1-isocyanatocyclobutyl)benzene
CID 117407181
1-Cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclobutyl)benzene
CID 117407182
1-(Cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclopropyl)benzene
CID 117407199
1-Cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclopentyl)benzene
CID 117440344
1-(Cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclobutyl)benzene
CID 117440346
1-(Cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclopentyl)benzene
CID 117467520
2,3,5',6'-Tetrahydrospiro[chromene-4,4'-[1,3]thiazin]-2'-amine
CID 58316537
4-[2-(Aminomethylsulfanyl)ethyl]-2,3-dihydrochromen-4-amine
CID 90895419
2-(methoxymethyl)spiro[5H-1,3-thiazole-4,9'-xanthene]
CID 123233296

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-isocyanatocyclobutyl)phenoxy]thiane?
The IUPAC name of 3-[2-(1-isocyanatocyclobutyl)phenoxy]thiane (CID 117467697) is 3-[2-(1-isocyanatocyclobutyl)phenoxy]thiane.
What is the SMILES notation for 3-[2-(1-isocyanatocyclobutyl)phenoxy]thiane?
The canonical SMILES for 3-[2-(1-isocyanatocyclobutyl)phenoxy]thiane is O=C=NC1(c2ccccc2OC2CCCSC2)CCC1.
What is the InChIKey of 3-[2-(1-isocyanatocyclobutyl)phenoxy]thiane?
The InChIKey is VHNDWBPZKVYYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c18-12-17-16(8-4-9-16)14-6-1-2-7-15(14)19-13-5-3-10-20-11-13/h1-2,6-7,13H,3-5,8-11H2.
What are the key properties of 3-[2-(1-isocyanatocyclobutyl)phenoxy]thiane?
3-[2-(1-isocyanatocyclobutyl)phenoxy]thiane 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-[2-(1-isocyanatocyclobutyl)phenoxy]thiane is sourced from PubChem (CID 117467697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).