ethyl 4-[3-[(4-ethoxy-4-oxobutyl)disulfanyl]prop-2-enylsulfanyl]butanoate

C15H26O4S3 — CID 57044778

IUPACethyl 4-[3-[(4-ethoxy-4-oxobutyl)disulfanyl]prop-2-enylsulfanyl]butanoate
SMILESCCOC(=O)CCCSCC=CSSCCCC(=O)OCC
InChIInChI=1S/C15H26O4S3/c1-3-18-14(16)8-5-10-20-11-7-13-22-21-12-6-9-15(17)19-4-2/h7,13H,3-6,8-12H2,1-2H3
InChIKeyCMBZGVMBOKCQAV-UHFFFAOYSA-N
MW366.57 g/mol
LogP4.30
Rot. Bonds14

About ethyl 4-[3-[(4-ethoxy-4-oxobutyl)disulfanyl]prop-2-enylsulfanyl]butanoate

ethyl 4-[3-[(4-ethoxy-4-oxobutyl)disulfanyl]prop-2-enylsulfanyl]butanoate (PubChem CID 57044778) has the molecular formula C15H26O4S3 and a molecular weight of 366.57 g/mol. Its IUPAC name is ethyl 4-[3-[(4-ethoxy-4-oxobutyl)disulfanyl]prop-2-enylsulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-[(4-ethoxy-4-oxobutyl)disulfanyl]prop-2-enylsulfanyl]butanoate
PubChem CID57044778
Molecular FormulaC15H26O4S3
Molecular Weight366.57 g/mol
Exact Mass366.10
IUPAC Nameethyl 4-[3-[(4-ethoxy-4-oxobutyl)disulfanyl]prop-2-enylsulfanyl]butanoate
SMILESCCOC(=O)CCCSCC=CSSCCCC(=O)OCC
InChIInChI=1S/C15H26O4S3/c1-3-18-14(16)8-5-10-20-11-7-13-22-21-12-6-9-15(17)19-4-2/h7,13H,3-6,8-12H2,1-2H3
InChIKeyCMBZGVMBOKCQAV-UHFFFAOYSA-N
XLogP4.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.57
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(4-ethoxy-4-oxobutyl)disulfanyl]prop-2-enylsulfanyl]butanoate?
The IUPAC name of ethyl 4-[3-[(4-ethoxy-4-oxobutyl)disulfanyl]prop-2-enylsulfanyl]butanoate (CID 57044778) is ethyl 4-[3-[(4-ethoxy-4-oxobutyl)disulfanyl]prop-2-enylsulfanyl]butanoate.
What is the SMILES notation for ethyl 4-[3-[(4-ethoxy-4-oxobutyl)disulfanyl]prop-2-enylsulfanyl]butanoate?
The canonical SMILES for ethyl 4-[3-[(4-ethoxy-4-oxobutyl)disulfanyl]prop-2-enylsulfanyl]butanoate is CCOC(=O)CCCSCC=CSSCCCC(=O)OCC.
What is the InChIKey of ethyl 4-[3-[(4-ethoxy-4-oxobutyl)disulfanyl]prop-2-enylsulfanyl]butanoate?
The InChIKey is CMBZGVMBOKCQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4S3/c1-3-18-14(16)8-5-10-20-11-7-13-22-21-12-6-9-15(17)19-4-2/h7,13H,3-6,8-12H2,1-2H3.
What are the key properties of ethyl 4-[3-[(4-ethoxy-4-oxobutyl)disulfanyl]prop-2-enylsulfanyl]butanoate?
ethyl 4-[3-[(4-ethoxy-4-oxobutyl)disulfanyl]prop-2-enylsulfanyl]butanoate has a molecular weight of 366.57 g/mol, XLogP of 4.30, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(4-ethoxy-4-oxobutyl)disulfanyl]prop-2-enylsulfanyl]butanoate is sourced from PubChem (CID 57044778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).