2-(isocyanatomethyl)-5-methylsulfanylphenol

C9H9NO2S — CID 117285414

IUPAC2-(isocyanatomethyl)-5-methylsulfanylphenol
SMILESCSc1ccc(CN=C=O)c(O)c1
InChIInChI=1S/C9H9NO2S/c1-13-8-3-2-7(5-10-6-11)9(12)4-8/h2-4,12H,5H2,1H3
InChIKeyIKKUGKVOJUILQF-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.95
Rot. Bonds3

About 2-(isocyanatomethyl)-5-methylsulfanylphenol

2-(isocyanatomethyl)-5-methylsulfanylphenol (PubChem CID 117285414) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 2-(isocyanatomethyl)-5-methylsulfanylphenol.

Molecular Properties

Compound Name2-(isocyanatomethyl)-5-methylsulfanylphenol
PubChem CID117285414
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name2-(isocyanatomethyl)-5-methylsulfanylphenol
SMILESCSc1ccc(CN=C=O)c(O)c1
InChIInChI=1S/C9H9NO2S/c1-13-8-3-2-7(5-10-6-11)9(12)4-8/h2-4,12H,5H2,1H3
InChIKeyIKKUGKVOJUILQF-UHFFFAOYSA-N
XLogP1.95
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-(isocyanatomethyl)phenol
CID 117279668
2-(isocyanatomethyl)phenol
CID 89330095
2-(hydroxymethyl)-4-methylsulfanylphenol
CID 11789642
4-(dimethylamino)-2-(isocyanatomethyl)phenol
CID 117282936
4-bromo-2-(isocyanatomethyl)-1-methylsulfanylbenzene
CID 117398387
3-(2-hydroxy-4-methylsulfanylphenyl)-2-methylpropanoic acid
CID 117325705
2-(isocyanatomethyl)-4-methylsulfonylphenol
CID 117326405
1,4-difluoro-2-(isocyanatomethyl)-5-methylsulfanylbenzene
CID 117306426
2-[(methoxyamino)methyl]-5-methylsulfanylphenol
CID 117288786
4-chloro-2-(isocyanatomethyl)-5-methoxyphenol
CID 117304574
1-(2-ethyl-4-methylsulfanylphenyl)-N,N-dimethylmethanamine
CID 143321759
2-[2-(cyanomethyl)-5-methylsulfanylphenyl]acetic acid
CID 91881726

Frequently Asked Questions

What is the IUPAC name of 2-(isocyanatomethyl)-5-methylsulfanylphenol?
The IUPAC name of 2-(isocyanatomethyl)-5-methylsulfanylphenol (CID 117285414) is 2-(isocyanatomethyl)-5-methylsulfanylphenol.
What is the SMILES notation for 2-(isocyanatomethyl)-5-methylsulfanylphenol?
The canonical SMILES for 2-(isocyanatomethyl)-5-methylsulfanylphenol is CSc1ccc(CN=C=O)c(O)c1.
What is the InChIKey of 2-(isocyanatomethyl)-5-methylsulfanylphenol?
The InChIKey is IKKUGKVOJUILQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-13-8-3-2-7(5-10-6-11)9(12)4-8/h2-4,12H,5H2,1H3.
What are the key properties of 2-(isocyanatomethyl)-5-methylsulfanylphenol?
2-(isocyanatomethyl)-5-methylsulfanylphenol has a molecular weight of 195.24 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isocyanatomethyl)-5-methylsulfanylphenol is sourced from PubChem (CID 117285414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).