methyl 2-(ethyldisulfanyl)benzoate

C10H12O2S2 — CID 86221327

IUPACmethyl 2-(ethyldisulfanyl)benzoate
SMILESCCSSc1ccccc1C(=O)OC
InChIInChI=1S/C10H12O2S2/c1-3-13-14-9-7-5-4-6-8(9)10(11)12-2/h4-7H,3H2,1-2H3
InChIKeyZUCYHEOGTGVPHA-UHFFFAOYSA-N
MW228.34 g/mol
LogP3.23
Rot. Bonds4

About methyl 2-(ethyldisulfanyl)benzoate

methyl 2-(ethyldisulfanyl)benzoate (PubChem CID 86221327) has the molecular formula C10H12O2S2 and a molecular weight of 228.34 g/mol. Its IUPAC name is methyl 2-(ethyldisulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(ethyldisulfanyl)benzoate
PubChem CID86221327
Molecular FormulaC10H12O2S2
Molecular Weight228.34 g/mol
Exact Mass228.03
IUPAC Namemethyl 2-(ethyldisulfanyl)benzoate
SMILESCCSSc1ccccc1C(=O)OC
InChIInChI=1S/C10H12O2S2/c1-3-13-14-9-7-5-4-6-8(9)10(11)12-2/h4-7H,3H2,1-2H3
InChIKeyZUCYHEOGTGVPHA-UHFFFAOYSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(diethylaminosulfanyl)benzoate
CID 101151358
methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate
CID 139077715
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-(2-methylpropanoylsulfanyl)benzoate
CID 101020581
methyl 2-(dimethylcarbamoylsulfanyl)benzoate
CID 21014334
methyl 2-(3-methylbutylsulfanyl)benzoate
CID 91715638
methyl 2-but-2-ynylsulfanylbenzoate
CID 162192768
methyl 2-(2-ethylbutanoyl)benzoate
CID 146010995
dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol
CID 66751343
dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
CID 70524314
methyl 2-cyano-3-ethylsulfanylbenzoate
CID 91876242

Frequently Asked Questions

What is the IUPAC name of methyl 2-(ethyldisulfanyl)benzoate?
The IUPAC name of methyl 2-(ethyldisulfanyl)benzoate (CID 86221327) is methyl 2-(ethyldisulfanyl)benzoate.
What is the SMILES notation for methyl 2-(ethyldisulfanyl)benzoate?
The canonical SMILES for methyl 2-(ethyldisulfanyl)benzoate is CCSSc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-(ethyldisulfanyl)benzoate?
The InChIKey is ZUCYHEOGTGVPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S2/c1-3-13-14-9-7-5-4-6-8(9)10(11)12-2/h4-7H,3H2,1-2H3.
What are the key properties of methyl 2-(ethyldisulfanyl)benzoate?
methyl 2-(ethyldisulfanyl)benzoate has a molecular weight of 228.34 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(ethyldisulfanyl)benzoate is sourced from PubChem (CID 86221327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).