[(S)-cyano-(4-methylphenyl)methyl] acetate

C11H11NO2 — CID 10035403

IUPAC[(S)-cyano-(4-methylphenyl)methyl] acetate
SMILESCC(=O)O[C@H](C#N)c1ccc(C)cc1
InChIInChI=1S/C11H11NO2/c1-8-3-5-10(6-4-8)11(7-12)14-9(2)13/h3-6,11H,1-2H3/t11-/m1/s1
InChIKeyYDVIXHFUKJCHAV-LLVKDONJSA-N
MW189.21 g/mol
LogP2.12
Rot. Bonds2

About [(S)-cyano-(4-methylphenyl)methyl] acetate

[(S)-cyano-(4-methylphenyl)methyl] acetate (PubChem CID 10035403) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is [(S)-cyano-(4-methylphenyl)methyl] acetate.

Molecular Properties

Compound Name[(S)-cyano-(4-methylphenyl)methyl] acetate
PubChem CID10035403
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name[(S)-cyano-(4-methylphenyl)methyl] acetate
SMILESCC(=O)O[C@H](C#N)c1ccc(C)cc1
InChIInChI=1S/C11H11NO2/c1-8-3-5-10(6-4-8)11(7-12)14-9(2)13/h3-6,11H,1-2H3/t11-/m1/s1
InChIKeyYDVIXHFUKJCHAV-LLVKDONJSA-N
XLogP2.12
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Phenylethyl propionate
CID 8432
1-Phenylethyl Acetate
CID 62341
1-Phenylethyl 2-methylpropanoate
CID 569214
alpha-Methylbenzyl butyrate
CID 570574
Benzenemethanol, 4-methyl-, 1-acetate
CID 75187
p-Isopropylbenzyl acetate
CID 100990
1-Phenylpropyl butyrate
CID 61447
Benzenemethanol, 2,4-dimethyl-, 1-acetate
CID 94602
1-Phenylpropyl acetate
CID 101134
4-(Methoxymethyl)benzonitrile
CID 13285141
1,2-Ethanediol, 1-phenyl-, 1,2-diacetate
CID 95008
Benzenemethanol, alpha-ethenyl-, 1-acetate
CID 111277

Frequently Asked Questions

What is the IUPAC name of [(S)-cyano-(4-methylphenyl)methyl] acetate?
The IUPAC name of [(S)-cyano-(4-methylphenyl)methyl] acetate (CID 10035403) is [(S)-cyano-(4-methylphenyl)methyl] acetate.
What is the SMILES notation for [(S)-cyano-(4-methylphenyl)methyl] acetate?
The canonical SMILES for [(S)-cyano-(4-methylphenyl)methyl] acetate is CC(=O)O[C@H](C#N)c1ccc(C)cc1.
What is the InChIKey of [(S)-cyano-(4-methylphenyl)methyl] acetate?
The InChIKey is YDVIXHFUKJCHAV-LLVKDONJSA-N. The full InChI is InChI=1S/C11H11NO2/c1-8-3-5-10(6-4-8)11(7-12)14-9(2)13/h3-6,11H,1-2H3/t11-/m1/s1.
What are the key properties of [(S)-cyano-(4-methylphenyl)methyl] acetate?
[(S)-cyano-(4-methylphenyl)methyl] acetate has a molecular weight of 189.21 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-cyano-(4-methylphenyl)methyl] acetate is sourced from PubChem (CID 10035403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).