2-(2,3,4,5-tetramethylphenyl)acetyl isothiocyanate

C13H15NOS — CID 89062099

IUPAC2-(2,3,4,5-tetramethylphenyl)acetyl isothiocyanate
SMILESCc1cc(CC(=O)N=C=S)c(C)c(C)c1C
InChIInChI=1S/C13H15NOS/c1-8-5-12(6-13(15)14-7-16)11(4)10(3)9(8)2/h5H,6H2,1-4H3
InChIKeyHBCBQLNKGDEPLX-UHFFFAOYSA-N
MW233.34 g/mol
LogP3.09
Rot. Bonds2

About 2-(2,3,4,5-tetramethylphenyl)acetyl isothiocyanate

2-(2,3,4,5-tetramethylphenyl)acetyl isothiocyanate (PubChem CID 89062099) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-(2,3,4,5-tetramethylphenyl)acetyl isothiocyanate.

Molecular Properties

Compound Name2-(2,3,4,5-tetramethylphenyl)acetyl isothiocyanate
PubChem CID89062099
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name2-(2,3,4,5-tetramethylphenyl)acetyl isothiocyanate
SMILESCc1cc(CC(=O)N=C=S)c(C)c(C)c1C
InChIInChI=1S/C13H15NOS/c1-8-5-12(6-13(15)14-7-16)11(4)10(3)9(8)2/h5H,6H2,1-4H3
InChIKeyHBCBQLNKGDEPLX-UHFFFAOYSA-N
XLogP3.09
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5-tetramethylphenyl)acetyl isothiocyanate?
The IUPAC name of 2-(2,3,4,5-tetramethylphenyl)acetyl isothiocyanate (CID 89062099) is 2-(2,3,4,5-tetramethylphenyl)acetyl isothiocyanate.
What is the SMILES notation for 2-(2,3,4,5-tetramethylphenyl)acetyl isothiocyanate?
The canonical SMILES for 2-(2,3,4,5-tetramethylphenyl)acetyl isothiocyanate is Cc1cc(CC(=O)N=C=S)c(C)c(C)c1C.
What is the InChIKey of 2-(2,3,4,5-tetramethylphenyl)acetyl isothiocyanate?
The InChIKey is HBCBQLNKGDEPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c1-8-5-12(6-13(15)14-7-16)11(4)10(3)9(8)2/h5H,6H2,1-4H3.
What are the key properties of 2-(2,3,4,5-tetramethylphenyl)acetyl isothiocyanate?
2-(2,3,4,5-tetramethylphenyl)acetyl isothiocyanate has a molecular weight of 233.34 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5-tetramethylphenyl)acetyl isothiocyanate is sourced from PubChem (CID 89062099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).