methyl 3-(3-ethylsulfanylpropylsulfanyl)butanoate

C10H20O2S2 — CID 115659224

IUPACmethyl 3-(3-ethylsulfanylpropylsulfanyl)butanoate
SMILESCCSCCCSC(C)CC(=O)OC
InChIInChI=1S/C10H20O2S2/c1-4-13-6-5-7-14-9(2)8-10(11)12-3/h9H,4-8H2,1-3H3
InChIKeyQJOYMEHFHBALIM-UHFFFAOYSA-N
MW236.40 g/mol
LogP2.81
Rot. Bonds8

About methyl 3-(3-ethylsulfanylpropylsulfanyl)butanoate

methyl 3-(3-ethylsulfanylpropylsulfanyl)butanoate (PubChem CID 115659224) has the molecular formula C10H20O2S2 and a molecular weight of 236.40 g/mol. Its IUPAC name is methyl 3-(3-ethylsulfanylpropylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(3-ethylsulfanylpropylsulfanyl)butanoate
PubChem CID115659224
Molecular FormulaC10H20O2S2
Molecular Weight236.40 g/mol
Exact Mass236.09
IUPAC Namemethyl 3-(3-ethylsulfanylpropylsulfanyl)butanoate
SMILESCCSCCCSC(C)CC(=O)OC
InChIInChI=1S/C10H20O2S2/c1-4-13-6-5-7-14-9(2)8-10(11)12-3/h9H,4-8H2,1-3H3
InChIKeyQJOYMEHFHBALIM-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 52.81
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-nonylsulfanylbutanoate
CID 66115524
methyl 3-(3-pyrrolidin-1-ylpropylsulfanyl)butanoate
CID 66113507
ethyl 3-(3-methoxypropylsulfanyl)butanoate
CID 63856812
methyl 3-(2-hydroxybutylsulfanyl)butanoate
CID 66114620
ethyl 3-octylsulfanylbutanoate
CID 101473802
methyl 3,3-bis(pentylsulfanyl)propanoate
CID 171487312
3-(4-methoxy-4-oxobutan-2-yl)sulfanyl-2,2-dimethylpropanoic acid
CID 79628875
methyl 3-[3-(cyclopropylamino)-3-oxopropyl]sulfanylbutanoate
CID 66114616
[3-(3-hexadecylsulfanylbutanoyloxy)-2,2-bis(3-hexadecylsulfanylbutanoyloxymethyl)propyl] 3-hexadecylsulfanylbutanoate
CID 19990209
methyl 3-(3-methylbut-2-enylsulfanyl)butanoate
CID 66113734
propyl 3-propylsulfanylbutanoate
CID 88902575
methyl 2-[ethyl(3-ethylsulfanylpropyl)amino]acetate
CID 115665504

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-ethylsulfanylpropylsulfanyl)butanoate?
The IUPAC name of methyl 3-(3-ethylsulfanylpropylsulfanyl)butanoate (CID 115659224) is methyl 3-(3-ethylsulfanylpropylsulfanyl)butanoate.
What is the SMILES notation for methyl 3-(3-ethylsulfanylpropylsulfanyl)butanoate?
The canonical SMILES for methyl 3-(3-ethylsulfanylpropylsulfanyl)butanoate is CCSCCCSC(C)CC(=O)OC.
What is the InChIKey of methyl 3-(3-ethylsulfanylpropylsulfanyl)butanoate?
The InChIKey is QJOYMEHFHBALIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S2/c1-4-13-6-5-7-14-9(2)8-10(11)12-3/h9H,4-8H2,1-3H3.
What are the key properties of methyl 3-(3-ethylsulfanylpropylsulfanyl)butanoate?
methyl 3-(3-ethylsulfanylpropylsulfanyl)butanoate has a molecular weight of 236.40 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-ethylsulfanylpropylsulfanyl)butanoate is sourced from PubChem (CID 115659224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).