2-methylsulfanylethyl 3-ethylsulfanyl-2-formyloxypropanoate

C9H16O4S2 — CID 54021121

IUPAC2-methylsulfanylethyl 3-ethylsulfanyl-2-formyloxypropanoate
SMILESCCSCC(OC=O)C(=O)OCCSC
InChIInChI=1S/C9H16O4S2/c1-3-15-6-8(13-7-10)9(11)12-4-5-14-2/h7-8H,3-6H2,1-2H3
InChIKeyKWIXCOWAEBWVFX-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.19
Rot. Bonds9

About 2-methylsulfanylethyl 3-ethylsulfanyl-2-formyloxypropanoate

2-methylsulfanylethyl 3-ethylsulfanyl-2-formyloxypropanoate (PubChem CID 54021121) has the molecular formula C9H16O4S2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-methylsulfanylethyl 3-ethylsulfanyl-2-formyloxypropanoate.

Molecular Properties

Compound Name2-methylsulfanylethyl 3-ethylsulfanyl-2-formyloxypropanoate
PubChem CID54021121
Molecular FormulaC9H16O4S2
Molecular Weight252.36 g/mol
Exact Mass252.05
IUPAC Name2-methylsulfanylethyl 3-ethylsulfanyl-2-formyloxypropanoate
SMILESCCSCC(OC=O)C(=O)OCCSC
InChIInChI=1S/C9H16O4S2/c1-3-15-6-8(13-7-10)9(11)12-4-5-14-2/h7-8H,3-6H2,1-2H3
InChIKeyKWIXCOWAEBWVFX-UHFFFAOYSA-N
XLogP1.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl 3-ethylsulfanyl-2-formyloxypropanoate?
The IUPAC name of 2-methylsulfanylethyl 3-ethylsulfanyl-2-formyloxypropanoate (CID 54021121) is 2-methylsulfanylethyl 3-ethylsulfanyl-2-formyloxypropanoate.
What is the SMILES notation for 2-methylsulfanylethyl 3-ethylsulfanyl-2-formyloxypropanoate?
The canonical SMILES for 2-methylsulfanylethyl 3-ethylsulfanyl-2-formyloxypropanoate is CCSCC(OC=O)C(=O)OCCSC.
What is the InChIKey of 2-methylsulfanylethyl 3-ethylsulfanyl-2-formyloxypropanoate?
The InChIKey is KWIXCOWAEBWVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S2/c1-3-15-6-8(13-7-10)9(11)12-4-5-14-2/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-methylsulfanylethyl 3-ethylsulfanyl-2-formyloxypropanoate?
2-methylsulfanylethyl 3-ethylsulfanyl-2-formyloxypropanoate has a molecular weight of 252.36 g/mol, XLogP of 1.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl 3-ethylsulfanyl-2-formyloxypropanoate is sourced from PubChem (CID 54021121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).