(2-methyl-6-sulfanylphenyl) acetate

C9H10O2S — CID 174649835

IUPAC(2-methyl-6-sulfanylphenyl) acetate
SMILESCC(=O)Oc1c(C)cccc1S
InChIInChI=1S/C9H10O2S/c1-6-4-3-5-8(12)9(6)11-7(2)10/h3-5,12H,1-2H3
InChIKeyWUGGIGSPHMTBNJ-UHFFFAOYSA-N
MW182.24 g/mol
LogP2.21
Rot. Bonds1

About (2-methyl-6-sulfanylphenyl) acetate

(2-methyl-6-sulfanylphenyl) acetate (PubChem CID 174649835) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is (2-methyl-6-sulfanylphenyl) acetate.

Molecular Properties

Compound Name(2-methyl-6-sulfanylphenyl) acetate
PubChem CID174649835
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name(2-methyl-6-sulfanylphenyl) acetate
SMILESCC(=O)Oc1c(C)cccc1S
InChIInChI=1S/C9H10O2S/c1-6-4-3-5-8(12)9(6)11-7(2)10/h3-5,12H,1-2H3
InChIKeyWUGGIGSPHMTBNJ-UHFFFAOYSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 52.21
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

(2-cyano-6-methylphenyl) acetate
CID 91679427
(2-methyl-6-phenoxyphenyl) acetate
CID 163299035
(2,6-dihydroxyphenyl) acetate
CID 19910305
7-methylchrysene-1-thiol
CID 143948531
[2-[(Z)-3-hydroxyprop-1-enyl]-6-methylphenyl] acetate
CID 10774656
(4-acetyloxy-3-methoxy-8-methylnaphthalen-1-yl) acetate
CID 19872716
[2-[(E)-3-bromoprop-1-enyl]-6-methylphenyl] acetate
CID 11959808
(2-methyl-6-phenylmethoxyphenyl) acetate
CID 67719682
(4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate
CID 4077745
methyl 2-(2-acetyloxy-3-methylphenyl)-2-ethoxyacetate
CID 150674648
(2-methyl-9,10-dioxoanthracen-1-yl) acetate
CID 5146503
(2,6-diethylphenyl) acetate
CID 23273842

Frequently Asked Questions

What is the IUPAC name of (2-methyl-6-sulfanylphenyl) acetate?
The IUPAC name of (2-methyl-6-sulfanylphenyl) acetate (CID 174649835) is (2-methyl-6-sulfanylphenyl) acetate.
What is the SMILES notation for (2-methyl-6-sulfanylphenyl) acetate?
The canonical SMILES for (2-methyl-6-sulfanylphenyl) acetate is CC(=O)Oc1c(C)cccc1S.
What is the InChIKey of (2-methyl-6-sulfanylphenyl) acetate?
The InChIKey is WUGGIGSPHMTBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-6-4-3-5-8(12)9(6)11-7(2)10/h3-5,12H,1-2H3.
What are the key properties of (2-methyl-6-sulfanylphenyl) acetate?
(2-methyl-6-sulfanylphenyl) acetate has a molecular weight of 182.24 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-6-sulfanylphenyl) acetate is sourced from PubChem (CID 174649835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).