methyl 3-(2-ethylsulfanylethylsulfanyl)-2-methylpropanoate

C9H18O2S2 — CID 115646956

IUPACmethyl 3-(2-ethylsulfanylethylsulfanyl)-2-methylpropanoate
SMILESCCSCCSCC(C)C(=O)OC
InChIInChI=1S/C9H18O2S2/c1-4-12-5-6-13-7-8(2)9(10)11-3/h8H,4-7H2,1-3H3
InChIKeyXXGNPAFKINLDHJ-UHFFFAOYSA-N
MW222.37 g/mol
LogP2.28
Rot. Bonds7

About methyl 3-(2-ethylsulfanylethylsulfanyl)-2-methylpropanoate

methyl 3-(2-ethylsulfanylethylsulfanyl)-2-methylpropanoate (PubChem CID 115646956) has the molecular formula C9H18O2S2 and a molecular weight of 222.37 g/mol. Its IUPAC name is methyl 3-(2-ethylsulfanylethylsulfanyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-ethylsulfanylethylsulfanyl)-2-methylpropanoate
PubChem CID115646956
Molecular FormulaC9H18O2S2
Molecular Weight222.37 g/mol
Exact Mass222.07
IUPAC Namemethyl 3-(2-ethylsulfanylethylsulfanyl)-2-methylpropanoate
SMILESCCSCCSCC(C)C(=O)OC
InChIInChI=1S/C9H18O2S2/c1-4-12-5-6-13-7-8(2)9(10)11-3/h8H,4-7H2,1-3H3
InChIKeyXXGNPAFKINLDHJ-UHFFFAOYSA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-decylsulfanyl-2-methylpropanoate
CID 66112872
methyl 3-but-3-enylsulfanyl-2-methylpropanoate
CID 64722738
methyl 3-(3-ethoxypropylsulfanyl)-2-methylpropanoate
CID 65419600
methyl 3-(6-hydroxyhexylsulfanyl)-2-methylpropanoate
CID 103736343
methyl 3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-methylpropanoate
CID 66114217
methyl 3-hept-6-enylsulfanyl-2-methylpropanoate
CID 107005995
methyl 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoate
CID 66115350
methyl 2-methyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoate
CID 82889269
methyl 3-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methylpropanoate
CID 66115787
ethyl 3-(3-methoxypropylsulfanyl)-2-methylpropanoate
CID 63856088
ethyl 2-methyl-3-pentylsulfanylpropanoate
CID 107746182
ethane;methyl (2R)-2-methylbutanoate
CID 143689114

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-ethylsulfanylethylsulfanyl)-2-methylpropanoate?
The IUPAC name of methyl 3-(2-ethylsulfanylethylsulfanyl)-2-methylpropanoate (CID 115646956) is methyl 3-(2-ethylsulfanylethylsulfanyl)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(2-ethylsulfanylethylsulfanyl)-2-methylpropanoate?
The canonical SMILES for methyl 3-(2-ethylsulfanylethylsulfanyl)-2-methylpropanoate is CCSCCSCC(C)C(=O)OC.
What is the InChIKey of methyl 3-(2-ethylsulfanylethylsulfanyl)-2-methylpropanoate?
The InChIKey is XXGNPAFKINLDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S2/c1-4-12-5-6-13-7-8(2)9(10)11-3/h8H,4-7H2,1-3H3.
What are the key properties of methyl 3-(2-ethylsulfanylethylsulfanyl)-2-methylpropanoate?
methyl 3-(2-ethylsulfanylethylsulfanyl)-2-methylpropanoate has a molecular weight of 222.37 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-ethylsulfanylethylsulfanyl)-2-methylpropanoate is sourced from PubChem (CID 115646956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).