2-methylsulfanylethyl 5-ethylsulfanyl-2-methylpent-2-enoate

C11H20O2S2 — CID 91412042

IUPAC2-methylsulfanylethyl 5-ethylsulfanyl-2-methylpent-2-enoate
SMILESCCSCCC=C(C)C(=O)OCCSC
InChIInChI=1S/C11H20O2S2/c1-4-15-8-5-6-10(2)11(12)13-7-9-14-3/h6H,4-5,7-9H2,1-3H3
InChIKeyLIQZUWSEPFHGOZ-UHFFFAOYSA-N
MW248.41 g/mol
LogP2.98
Rot. Bonds8

About 2-methylsulfanylethyl 5-ethylsulfanyl-2-methylpent-2-enoate

2-methylsulfanylethyl 5-ethylsulfanyl-2-methylpent-2-enoate (PubChem CID 91412042) has the molecular formula C11H20O2S2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 2-methylsulfanylethyl 5-ethylsulfanyl-2-methylpent-2-enoate.

Molecular Properties

Compound Name2-methylsulfanylethyl 5-ethylsulfanyl-2-methylpent-2-enoate
PubChem CID91412042
Molecular FormulaC11H20O2S2
Molecular Weight248.41 g/mol
Exact Mass248.09
IUPAC Name2-methylsulfanylethyl 5-ethylsulfanyl-2-methylpent-2-enoate
SMILESCCSCCC=C(C)C(=O)OCCSC
InChIInChI=1S/C11H20O2S2/c1-4-15-8-5-6-10(2)11(12)13-7-9-14-3/h6H,4-5,7-9H2,1-3H3
InChIKeyLIQZUWSEPFHGOZ-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl 5-ethylsulfanyl-2-methylpent-2-enoate?
The IUPAC name of 2-methylsulfanylethyl 5-ethylsulfanyl-2-methylpent-2-enoate (CID 91412042) is 2-methylsulfanylethyl 5-ethylsulfanyl-2-methylpent-2-enoate.
What is the SMILES notation for 2-methylsulfanylethyl 5-ethylsulfanyl-2-methylpent-2-enoate?
The canonical SMILES for 2-methylsulfanylethyl 5-ethylsulfanyl-2-methylpent-2-enoate is CCSCCC=C(C)C(=O)OCCSC.
What is the InChIKey of 2-methylsulfanylethyl 5-ethylsulfanyl-2-methylpent-2-enoate?
The InChIKey is LIQZUWSEPFHGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S2/c1-4-15-8-5-6-10(2)11(12)13-7-9-14-3/h6H,4-5,7-9H2,1-3H3.
What are the key properties of 2-methylsulfanylethyl 5-ethylsulfanyl-2-methylpent-2-enoate?
2-methylsulfanylethyl 5-ethylsulfanyl-2-methylpent-2-enoate has a molecular weight of 248.41 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl 5-ethylsulfanyl-2-methylpent-2-enoate is sourced from PubChem (CID 91412042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).