[3-(2-methoxy-6-methylphenyl)-2-methylpropyl] thiocyanate

C13H17NOS — CID 112717426

IUPAC[3-(2-methoxy-6-methylphenyl)-2-methylpropyl] thiocyanate
SMILESCOc1cccc(C)c1CC(C)CSC#N
InChIInChI=1S/C13H17NOS/c1-10(8-16-9-14)7-12-11(2)5-4-6-13(12)15-3/h4-6,10H,7-8H2,1-3H3
InChIKeyNFTZFZWHPMPNAB-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.40
Rot. Bonds5

About [3-(2-methoxy-6-methylphenyl)-2-methylpropyl] thiocyanate

[3-(2-methoxy-6-methylphenyl)-2-methylpropyl] thiocyanate (PubChem CID 112717426) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is [3-(2-methoxy-6-methylphenyl)-2-methylpropyl] thiocyanate.

Molecular Properties

Compound Name[3-(2-methoxy-6-methylphenyl)-2-methylpropyl] thiocyanate
PubChem CID112717426
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name[3-(2-methoxy-6-methylphenyl)-2-methylpropyl] thiocyanate
SMILESCOc1cccc(C)c1CC(C)CSC#N
InChIInChI=1S/C13H17NOS/c1-10(8-16-9-14)7-12-11(2)5-4-6-13(12)15-3/h4-6,10H,7-8H2,1-3H3
InChIKeyNFTZFZWHPMPNAB-UHFFFAOYSA-N
XLogP3.40
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[3-(2-hydroxy-3-methoxyphenyl)-2-methylpropyl] thiocyanate
CID 112718399
1-(2-methoxy-6-methylphenyl)-2-methylheptan-4-one
CID 83923895
3-(2-methoxy-6-methylphenyl)pentyl thiocyanate
CID 112717425
[3-(5-chloro-2,4-dimethoxyphenyl)-2-methylpropyl] thiocyanate
CID 112719666
[3-(3-bromo-2-methylphenyl)-2-methylpropyl] thiocyanate
CID 112717639
2-[2,2-bis(4-methoxyphenyl)ethyl]-1-methoxy-3-methylbenzene
CID 57058082
2-(2-methoxy-6-methylphenyl)ethanol
CID 15742838
5-(2-methoxy-6-methylphenyl)pentane-2,3-diol
CID 83923964
triethoxy-[(2-methoxy-6-methylphenyl)methyl]silane
CID 59566744
2-[2-(2-methoxy-6-methylphenyl)ethyl]propane-1,3-diamine
CID 83923856
2-butyl-1,3-dimethoxybenzene
CID 524840
1-methoxy-3-methyl-2-[(Z)-pent-3-enyl]benzene
CID 83923935

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxy-6-methylphenyl)-2-methylpropyl] thiocyanate?
The IUPAC name of [3-(2-methoxy-6-methylphenyl)-2-methylpropyl] thiocyanate (CID 112717426) is [3-(2-methoxy-6-methylphenyl)-2-methylpropyl] thiocyanate.
What is the SMILES notation for [3-(2-methoxy-6-methylphenyl)-2-methylpropyl] thiocyanate?
The canonical SMILES for [3-(2-methoxy-6-methylphenyl)-2-methylpropyl] thiocyanate is COc1cccc(C)c1CC(C)CSC#N.
What is the InChIKey of [3-(2-methoxy-6-methylphenyl)-2-methylpropyl] thiocyanate?
The InChIKey is NFTZFZWHPMPNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-10(8-16-9-14)7-12-11(2)5-4-6-13(12)15-3/h4-6,10H,7-8H2,1-3H3.
What are the key properties of [3-(2-methoxy-6-methylphenyl)-2-methylpropyl] thiocyanate?
[3-(2-methoxy-6-methylphenyl)-2-methylpropyl] thiocyanate has a molecular weight of 235.35 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxy-6-methylphenyl)-2-methylpropyl] thiocyanate is sourced from PubChem (CID 112717426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).