[4-(propan-2-ylsulfanylmethyl)phenyl] acetate

C12H16O2S — CID 164769807

IUPAC[4-(propan-2-ylsulfanylmethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(CSC(C)C)cc1
InChIInChI=1S/C12H16O2S/c1-9(2)15-8-11-4-6-12(7-5-11)14-10(3)13/h4-7,9H,8H2,1-3H3
InChIKeyAAINQUCWBUDOBD-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.25
Rot. Bonds4

About [4-(propan-2-ylsulfanylmethyl)phenyl] acetate

[4-(propan-2-ylsulfanylmethyl)phenyl] acetate (PubChem CID 164769807) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is [4-(propan-2-ylsulfanylmethyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(propan-2-ylsulfanylmethyl)phenyl] acetate
PubChem CID164769807
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name[4-(propan-2-ylsulfanylmethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(CSC(C)C)cc1
InChIInChI=1S/C12H16O2S/c1-9(2)15-8-11-4-6-12(7-5-11)14-10(3)13/h4-7,9H,8H2,1-3H3
InChIKeyAAINQUCWBUDOBD-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 129154972
ethane;[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 163399694
(4-but-2-enylphenyl) acetate
CID 57109084
[4-[(E)-but-2-enyl]phenyl] acetate
CID 56613774
(4-benzylsulfanylphenyl) acetate
CID 18982368
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
[4-(2-chloroethyl)phenyl] acetate
CID 11847845
[4-[(dimethylamino)methyl]phenyl] acetate
CID 102268693
(4-decylphenyl) acetate
CID 57064765
[4-[(2R,3S)-2,3-dideuterio-3-hydroxybutyl]phenyl] acetate
CID 10584569
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
[4-(acetamidomethyl)phenyl] acetate
CID 15576450

Frequently Asked Questions

What is the IUPAC name of [4-(propan-2-ylsulfanylmethyl)phenyl] acetate?
The IUPAC name of [4-(propan-2-ylsulfanylmethyl)phenyl] acetate (CID 164769807) is [4-(propan-2-ylsulfanylmethyl)phenyl] acetate.
What is the SMILES notation for [4-(propan-2-ylsulfanylmethyl)phenyl] acetate?
The canonical SMILES for [4-(propan-2-ylsulfanylmethyl)phenyl] acetate is CC(=O)Oc1ccc(CSC(C)C)cc1.
What is the InChIKey of [4-(propan-2-ylsulfanylmethyl)phenyl] acetate?
The InChIKey is AAINQUCWBUDOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-9(2)15-8-11-4-6-12(7-5-11)14-10(3)13/h4-7,9H,8H2,1-3H3.
What are the key properties of [4-(propan-2-ylsulfanylmethyl)phenyl] acetate?
[4-(propan-2-ylsulfanylmethyl)phenyl] acetate has a molecular weight of 224.32 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(propan-2-ylsulfanylmethyl)phenyl] acetate is sourced from PubChem (CID 164769807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).