methyl 2-(3-methylphenyl)sulfanyl-2-methylsulfanylacetate

C11H14O2S2 — CID 154759578

IUPACmethyl 2-(3-methylphenyl)sulfanyl-2-methylsulfanylacetate
SMILESCOC(=O)C(SC)Sc1cccc(C)c1
InChIInChI=1S/C11H14O2S2/c1-8-5-4-6-9(7-8)15-11(14-3)10(12)13-2/h4-7,11H,1-3H3
InChIKeyJLOBQYRVIXNOCT-UHFFFAOYSA-N
MW242.37 g/mol
LogP2.95
Rot. Bonds4

About methyl 2-(3-methylphenyl)sulfanyl-2-methylsulfanylacetate

methyl 2-(3-methylphenyl)sulfanyl-2-methylsulfanylacetate (PubChem CID 154759578) has the molecular formula C11H14O2S2 and a molecular weight of 242.37 g/mol. Its IUPAC name is methyl 2-(3-methylphenyl)sulfanyl-2-methylsulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(3-methylphenyl)sulfanyl-2-methylsulfanylacetate
PubChem CID154759578
Molecular FormulaC11H14O2S2
Molecular Weight242.37 g/mol
Exact Mass242.04
IUPAC Namemethyl 2-(3-methylphenyl)sulfanyl-2-methylsulfanylacetate
SMILESCOC(=O)C(SC)Sc1cccc(C)c1
InChIInChI=1S/C11H14O2S2/c1-8-5-4-6-9(7-8)15-11(14-3)10(12)13-2/h4-7,11H,1-3H3
InChIKeyJLOBQYRVIXNOCT-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-methylphenyl)sulfanylbutanoate
CID 54062372
N-carbamoyl-2-(3-methylphenyl)sulfanylpropanamide
CID 47449269
1-(3-methylphenyl)sulfanylethanamine
CID 117032496
3-hydroxy-2-(3-methylphenyl)sulfanylpropanoic acid
CID 61242350
methyl 1-(3-methylphenyl)sulfanylcyclopropane-1-carboxylate
CID 117035109
methyl 2-[3-(1-aminoethyl)phenyl]sulfanylpropanoate
CID 64662519
dimethyl 2-(3-methylphenoxy)propanedioate
CID 94687292
dimethyl 2-(3-methylphenyl)propanedioate;ethane
CID 170957140
ethane;1-methyl-3-propan-2-ylsulfanylbenzene
CID 172609121
N-(methylcarbamoyl)-2-(3-methylphenyl)sulfanylpropanamide
CID 47449275
N-(2,6-dimethylphenyl)-2-(3-methylphenyl)sulfanylpropanamide
CID 60594153
methyl 2-amino-2-(3-methylphenyl)acetate;hydrochloride
CID 50944342

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methylphenyl)sulfanyl-2-methylsulfanylacetate?
The IUPAC name of methyl 2-(3-methylphenyl)sulfanyl-2-methylsulfanylacetate (CID 154759578) is methyl 2-(3-methylphenyl)sulfanyl-2-methylsulfanylacetate.
What is the SMILES notation for methyl 2-(3-methylphenyl)sulfanyl-2-methylsulfanylacetate?
The canonical SMILES for methyl 2-(3-methylphenyl)sulfanyl-2-methylsulfanylacetate is COC(=O)C(SC)Sc1cccc(C)c1.
What is the InChIKey of methyl 2-(3-methylphenyl)sulfanyl-2-methylsulfanylacetate?
The InChIKey is JLOBQYRVIXNOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S2/c1-8-5-4-6-9(7-8)15-11(14-3)10(12)13-2/h4-7,11H,1-3H3.
What are the key properties of methyl 2-(3-methylphenyl)sulfanyl-2-methylsulfanylacetate?
methyl 2-(3-methylphenyl)sulfanyl-2-methylsulfanylacetate has a molecular weight of 242.37 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methylphenyl)sulfanyl-2-methylsulfanylacetate is sourced from PubChem (CID 154759578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).