ethyl 3-ethoxycarbonylsulfanyl-4-methylpentanoate

C11H20O4S — CID 122588494

IUPACethyl 3-ethoxycarbonylsulfanyl-4-methylpentanoate
SMILESCCOC(=O)CC(SC(=O)OCC)C(C)C
InChIInChI=1S/C11H20O4S/c1-5-14-10(12)7-9(8(3)4)16-11(13)15-6-2/h8-9H,5-7H2,1-4H3
InChIKeyYCCDBTQCUYVIRK-UHFFFAOYSA-N
MW248.34 g/mol
LogP2.85
Rot. Bonds6

About ethyl 3-ethoxycarbonylsulfanyl-4-methylpentanoate

ethyl 3-ethoxycarbonylsulfanyl-4-methylpentanoate (PubChem CID 122588494) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is ethyl 3-ethoxycarbonylsulfanyl-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 3-ethoxycarbonylsulfanyl-4-methylpentanoate
PubChem CID122588494
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Nameethyl 3-ethoxycarbonylsulfanyl-4-methylpentanoate
SMILESCCOC(=O)CC(SC(=O)OCC)C(C)C
InChIInChI=1S/C11H20O4S/c1-5-14-10(12)7-9(8(3)4)16-11(13)15-6-2/h8-9H,5-7H2,1-4H3
InChIKeyYCCDBTQCUYVIRK-UHFFFAOYSA-N
XLogP2.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxycarbonylsulfanyl-4-methylpentanoate?
The IUPAC name of ethyl 3-ethoxycarbonylsulfanyl-4-methylpentanoate (CID 122588494) is ethyl 3-ethoxycarbonylsulfanyl-4-methylpentanoate.
What is the SMILES notation for ethyl 3-ethoxycarbonylsulfanyl-4-methylpentanoate?
The canonical SMILES for ethyl 3-ethoxycarbonylsulfanyl-4-methylpentanoate is CCOC(=O)CC(SC(=O)OCC)C(C)C.
What is the InChIKey of ethyl 3-ethoxycarbonylsulfanyl-4-methylpentanoate?
The InChIKey is YCCDBTQCUYVIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-5-14-10(12)7-9(8(3)4)16-11(13)15-6-2/h8-9H,5-7H2,1-4H3.
What are the key properties of ethyl 3-ethoxycarbonylsulfanyl-4-methylpentanoate?
ethyl 3-ethoxycarbonylsulfanyl-4-methylpentanoate has a molecular weight of 248.34 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxycarbonylsulfanyl-4-methylpentanoate is sourced from PubChem (CID 122588494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).