(3,5-dimethyl-4-methylsulfanylphenyl) N-(trideuteriomethyl)carbamate

C11H15NO2S — CID 117065427

IUPAC(3,5-dimethyl-4-methylsulfanylphenyl) N-(trideuteriomethyl)carbamate
SMILES[2H]C([2H])([2H])NC(=O)Oc1cc(C)c(SC)c(C)c1
InChIInChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)/i3D3
InChIKeyYFBPRJGDJKVWAH-HPRDVNIFSA-N
MW228.33 g/mol
LogP2.74
Rot. Bonds3

About (3,5-dimethyl-4-methylsulfanylphenyl) N-(trideuteriomethyl)carbamate

(3,5-dimethyl-4-methylsulfanylphenyl) N-(trideuteriomethyl)carbamate (PubChem CID 117065427) has the molecular formula C11H15NO2S and a molecular weight of 228.33 g/mol. Its IUPAC name is (3,5-dimethyl-4-methylsulfanylphenyl) N-(trideuteriomethyl)carbamate.

Molecular Properties

Compound Name(3,5-dimethyl-4-methylsulfanylphenyl) N-(trideuteriomethyl)carbamate
PubChem CID117065427
Molecular FormulaC11H15NO2S
Molecular Weight228.33 g/mol
Exact Mass228.10
IUPAC Name(3,5-dimethyl-4-methylsulfanylphenyl) N-(trideuteriomethyl)carbamate
SMILES[2H]C([2H])([2H])NC(=O)Oc1cc(C)c(SC)c(C)c1
InChIInChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)/i3D3
InChIKeyYFBPRJGDJKVWAH-HPRDVNIFSA-N
XLogP2.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-4-methylsulfanylphenyl) N-(trideuteriomethyl)carbamate?
The IUPAC name of (3,5-dimethyl-4-methylsulfanylphenyl) N-(trideuteriomethyl)carbamate (CID 117065427) is (3,5-dimethyl-4-methylsulfanylphenyl) N-(trideuteriomethyl)carbamate.
What is the SMILES notation for (3,5-dimethyl-4-methylsulfanylphenyl) N-(trideuteriomethyl)carbamate?
The canonical SMILES for (3,5-dimethyl-4-methylsulfanylphenyl) N-(trideuteriomethyl)carbamate is [2H]C([2H])([2H])NC(=O)Oc1cc(C)c(SC)c(C)c1.
What is the InChIKey of (3,5-dimethyl-4-methylsulfanylphenyl) N-(trideuteriomethyl)carbamate?
The InChIKey is YFBPRJGDJKVWAH-HPRDVNIFSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)/i3D3.
What are the key properties of (3,5-dimethyl-4-methylsulfanylphenyl) N-(trideuteriomethyl)carbamate?
(3,5-dimethyl-4-methylsulfanylphenyl) N-(trideuteriomethyl)carbamate has a molecular weight of 228.33 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-4-methylsulfanylphenyl) N-(trideuteriomethyl)carbamate is sourced from PubChem (CID 117065427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).