3-(1-isocyanatocyclobutyl)-2-methylsulfanylphenol

C12H13NO2S — CID 117342586

IUPAC3-(1-isocyanatocyclobutyl)-2-methylsulfanylphenol
SMILESCSc1c(O)cccc1C1(N=C=O)CCC1
InChIInChI=1S/C12H13NO2S/c1-16-11-9(4-2-5-10(11)15)12(13-8-14)6-3-7-12/h2,4-5,15H,3,6-7H2,1H3
InChIKeyOEWRUXMTVASCON-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.83
Rot. Bonds3

About 3-(1-isocyanatocyclobutyl)-2-methylsulfanylphenol

3-(1-isocyanatocyclobutyl)-2-methylsulfanylphenol (PubChem CID 117342586) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-(1-isocyanatocyclobutyl)-2-methylsulfanylphenol.

Molecular Properties

Compound Name3-(1-isocyanatocyclobutyl)-2-methylsulfanylphenol
PubChem CID117342586
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name3-(1-isocyanatocyclobutyl)-2-methylsulfanylphenol
SMILESCSc1c(O)cccc1C1(N=C=O)CCC1
InChIInChI=1S/C12H13NO2S/c1-16-11-9(4-2-5-10(11)15)12(13-8-14)6-3-7-12/h2,4-5,15H,3,6-7H2,1H3
InChIKeyOEWRUXMTVASCON-UHFFFAOYSA-N
XLogP2.83
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
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-fluoro-4-(1-isocyanatocyclopentyl)-2-methylsulfanylphenol
CID 117421634
1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylsulfanylbenzene
CID 117413329
N-[2-hydroxy-6-(1-isocyanatocyclopentyl)phenyl]acetamide
CID 117404811
2-(1-isocyanatocyclobutyl)-3-methylsulfonylphenol
CID 117421472
2-(1-isocyanatocyclobutyl)-1,4-dimethoxy-3-methylsulfanylbenzene
CID 117448038
4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol
CID 117322702
2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol
CID 117309379
1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene
CID 117312875
tert-butyl N-[2-hydroxy-6-(1-isocyanatocyclobutyl)phenyl]carbamate
CID 117489643
2-(1-isocyanatocyclobutyl)-5-methylbenzene-1,4-diol
CID 117311981
3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117319095
3-(1-isocyanatocyclobutyl)-6-methylbenzene-1,2-diol
CID 117311983

Frequently Asked Questions

What is the IUPAC name of 3-(1-isocyanatocyclobutyl)-2-methylsulfanylphenol?
The IUPAC name of 3-(1-isocyanatocyclobutyl)-2-methylsulfanylphenol (CID 117342586) is 3-(1-isocyanatocyclobutyl)-2-methylsulfanylphenol.
What is the SMILES notation for 3-(1-isocyanatocyclobutyl)-2-methylsulfanylphenol?
The canonical SMILES for 3-(1-isocyanatocyclobutyl)-2-methylsulfanylphenol is CSc1c(O)cccc1C1(N=C=O)CCC1.
What is the InChIKey of 3-(1-isocyanatocyclobutyl)-2-methylsulfanylphenol?
The InChIKey is OEWRUXMTVASCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-16-11-9(4-2-5-10(11)15)12(13-8-14)6-3-7-12/h2,4-5,15H,3,6-7H2,1H3.
What are the key properties of 3-(1-isocyanatocyclobutyl)-2-methylsulfanylphenol?
3-(1-isocyanatocyclobutyl)-2-methylsulfanylphenol has a molecular weight of 235.31 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-isocyanatocyclobutyl)-2-methylsulfanylphenol is sourced from PubChem (CID 117342586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).