(2,3-dimethyl-5-sulfanylphenyl) acetate

C10H12O2S — CID 134356913

IUPAC(2,3-dimethyl-5-sulfanylphenyl) acetate
SMILESCC(=O)Oc1cc(S)cc(C)c1C
InChIInChI=1S/C10H12O2S/c1-6-4-9(13)5-10(7(6)2)12-8(3)11/h4-5,13H,1-3H3
InChIKeyVLOQFEIDCFZANL-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.52
Rot. Bonds1

About (2,3-dimethyl-5-sulfanylphenyl) acetate

(2,3-dimethyl-5-sulfanylphenyl) acetate (PubChem CID 134356913) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is (2,3-dimethyl-5-sulfanylphenyl) acetate.

Molecular Properties

Compound Name(2,3-dimethyl-5-sulfanylphenyl) acetate
PubChem CID134356913
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name(2,3-dimethyl-5-sulfanylphenyl) acetate
SMILESCC(=O)Oc1cc(S)cc(C)c1C
InChIInChI=1S/C10H12O2S/c1-6-4-9(13)5-10(7(6)2)12-8(3)11/h4-5,13H,1-3H3
InChIKeyVLOQFEIDCFZANL-UHFFFAOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-sulfanylnaphthalen-1-yl) acetate
CID 152863345
(2-formyl-3,4,5-trimethylphenyl) acetate
CID 121009524
(4-acetyl-3-acetyloxy-5-methoxy-2-methylphenyl) acetate
CID 166890344
dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate
CID 151006426
(4-acetyloxyfuran-3-yl) acetate
CID 159892676
(3-chloro-2,5-dimethylphenyl) acetate
CID 175455570
(2,3-diacetyloxy-4-methylphenyl) acetate;(3,4,5-triacetyloxy-2-methylphenyl) acetate
CID 88611295
acetic acid;benzene-1,3,5-trithiol
CID 174608494
(8-acetyloxy-3,7-dimethyldibenzothiophen-2-yl) acetate
CID 58849633
(2,3-difluoro-5,6-dimethylphenyl) acetate
CID 174355739
(5-acetyl-2-methylfuran-3-yl) acetate
CID 174700084
(3-ethenyl-4,5-dimethylphenyl) acetate
CID 18976594

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-5-sulfanylphenyl) acetate?
The IUPAC name of (2,3-dimethyl-5-sulfanylphenyl) acetate (CID 134356913) is (2,3-dimethyl-5-sulfanylphenyl) acetate.
What is the SMILES notation for (2,3-dimethyl-5-sulfanylphenyl) acetate?
The canonical SMILES for (2,3-dimethyl-5-sulfanylphenyl) acetate is CC(=O)Oc1cc(S)cc(C)c1C.
What is the InChIKey of (2,3-dimethyl-5-sulfanylphenyl) acetate?
The InChIKey is VLOQFEIDCFZANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-6-4-9(13)5-10(7(6)2)12-8(3)11/h4-5,13H,1-3H3.
What are the key properties of (2,3-dimethyl-5-sulfanylphenyl) acetate?
(2,3-dimethyl-5-sulfanylphenyl) acetate has a molecular weight of 196.27 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-5-sulfanylphenyl) acetate is sourced from PubChem (CID 134356913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).