propan-2-yl 2-(2-sulfanylphenyl)acetate

C11H14O2S — CID 67682935

IUPACpropan-2-yl 2-(2-sulfanylphenyl)acetate
SMILESCC(C)OC(=O)Cc1ccccc1S
InChIInChI=1S/C11H14O2S/c1-8(2)13-11(12)7-9-5-3-4-6-10(9)14/h3-6,8,14H,7H2,1-2H3
InChIKeySYEZPRSEJURVHU-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.47
Rot. Bonds3

About propan-2-yl 2-(2-sulfanylphenyl)acetate

propan-2-yl 2-(2-sulfanylphenyl)acetate (PubChem CID 67682935) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is propan-2-yl 2-(2-sulfanylphenyl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(2-sulfanylphenyl)acetate
PubChem CID67682935
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Namepropan-2-yl 2-(2-sulfanylphenyl)acetate
SMILESCC(C)OC(=O)Cc1ccccc1S
InChIInChI=1S/C11H14O2S/c1-8(2)13-11(12)7-9-5-3-4-6-10(9)14/h3-6,8,14H,7H2,1-2H3
InChIKeySYEZPRSEJURVHU-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

oxophosphanium;propan-2-yl 2-phenylacetate
CID 159678340
(2-sulfanylphenyl)methyl acetate
CID 118370744
propan-2-yl 3-(2-fluorophenyl)-2-oxopropanoate
CID 18370977
[2-(2-oxo-2-propan-2-yloxyethyl)phenyl] cyclohexanecarboxylate
CID 177226617
S-tert-butylthiohydroxylamine;propan-2-yl 2-phenylacetate
CID 174931571
propan-2-yl 2-(4-fluoro-2-hydroxyphenyl)acetate
CID 166658006
propan-2-yl 2-phenoxyacetate
CID 11367560
propan-2-yl 2-(4-propoxynaphthalen-1-yl)acetate
CID 82553526
propan-2-yl 2-(4-phenylmethoxyphenyl)acetate
CID 82550165
propan-2-yl 2-[methyl(diphenyl)silyl]acetate
CID 13197434
propan-2-yl 2-(4-propan-2-yloxyphenyl)acetate
CID 16637947
propan-2-yl 2-[(2-fluorophenyl)methyl-methylamino]acetate
CID 54940308

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(2-sulfanylphenyl)acetate?
The IUPAC name of propan-2-yl 2-(2-sulfanylphenyl)acetate (CID 67682935) is propan-2-yl 2-(2-sulfanylphenyl)acetate.
What is the SMILES notation for propan-2-yl 2-(2-sulfanylphenyl)acetate?
The canonical SMILES for propan-2-yl 2-(2-sulfanylphenyl)acetate is CC(C)OC(=O)Cc1ccccc1S.
What is the InChIKey of propan-2-yl 2-(2-sulfanylphenyl)acetate?
The InChIKey is SYEZPRSEJURVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-8(2)13-11(12)7-9-5-3-4-6-10(9)14/h3-6,8,14H,7H2,1-2H3.
What are the key properties of propan-2-yl 2-(2-sulfanylphenyl)acetate?
propan-2-yl 2-(2-sulfanylphenyl)acetate has a molecular weight of 210.30 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(2-sulfanylphenyl)acetate is sourced from PubChem (CID 67682935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).