[2-(3-hydroxy-2-methylbutyl)sulfanylcarbonylphenyl] acetate

C14H18O4S — CID 89110043

IUPAC[2-(3-hydroxy-2-methylbutyl)sulfanylcarbonylphenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)SCC(C)C(C)O
InChIInChI=1S/C14H18O4S/c1-9(10(2)15)8-19-14(17)12-6-4-5-7-13(12)18-11(3)16/h4-7,9-10,15H,8H2,1-3H3
InChIKeyQUBICKGVTSBKHU-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.50
Rot. Bonds5

About [2-(3-hydroxy-2-methylbutyl)sulfanylcarbonylphenyl] acetate

[2-(3-hydroxy-2-methylbutyl)sulfanylcarbonylphenyl] acetate (PubChem CID 89110043) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is [2-(3-hydroxy-2-methylbutyl)sulfanylcarbonylphenyl] acetate.

Molecular Properties

Compound Name[2-(3-hydroxy-2-methylbutyl)sulfanylcarbonylphenyl] acetate
PubChem CID89110043
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name[2-(3-hydroxy-2-methylbutyl)sulfanylcarbonylphenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)SCC(C)C(C)O
InChIInChI=1S/C14H18O4S/c1-9(10(2)15)8-19-14(17)12-6-4-5-7-13(12)18-11(3)16/h4-7,9-10,15H,8H2,1-3H3
InChIKeyQUBICKGVTSBKHU-UHFFFAOYSA-N
XLogP2.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-acetyloxybenzoyl)sulfanyl-2-methylpropyl] pyridine-3-carboxylate
CID 143928369
[2-(2-hydroxyacetyl)phenyl] acetate
CID 101117820
[2-(2-aminoacetyl)phenyl] acetate
CID 129189924
1-(dimethylamino)ethyl 2-acetyloxybenzoate
CID 21481334
1-(diethylamino)ethyl 2-acetyloxybenzoate
CID 3014546
[2-(2-acetamido-3-oxobutyl)sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate
CID 89132946
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-acetyloxybenzoic acid;ethene
CID 67877309
(2-acetyloxybenzoyl)-sulfanylazanium
CID 173416352
2-acetyloxybenzoic acid;azane;ethanol;hydrate
CID 174981083
2-acetyloxybenzoic acid;(E)-but-2-enedioic acid
CID 135328306
zinc;bis(2-acetyloxybenzoate);dihydrate
CID 139063518

Frequently Asked Questions

What is the IUPAC name of [2-(3-hydroxy-2-methylbutyl)sulfanylcarbonylphenyl] acetate?
The IUPAC name of [2-(3-hydroxy-2-methylbutyl)sulfanylcarbonylphenyl] acetate (CID 89110043) is [2-(3-hydroxy-2-methylbutyl)sulfanylcarbonylphenyl] acetate.
What is the SMILES notation for [2-(3-hydroxy-2-methylbutyl)sulfanylcarbonylphenyl] acetate?
The canonical SMILES for [2-(3-hydroxy-2-methylbutyl)sulfanylcarbonylphenyl] acetate is CC(=O)Oc1ccccc1C(=O)SCC(C)C(C)O.
What is the InChIKey of [2-(3-hydroxy-2-methylbutyl)sulfanylcarbonylphenyl] acetate?
The InChIKey is QUBICKGVTSBKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-9(10(2)15)8-19-14(17)12-6-4-5-7-13(12)18-11(3)16/h4-7,9-10,15H,8H2,1-3H3.
What are the key properties of [2-(3-hydroxy-2-methylbutyl)sulfanylcarbonylphenyl] acetate?
[2-(3-hydroxy-2-methylbutyl)sulfanylcarbonylphenyl] acetate has a molecular weight of 282.36 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-hydroxy-2-methylbutyl)sulfanylcarbonylphenyl] acetate is sourced from PubChem (CID 89110043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).