ethyl 5-(5-ethylsulfanylpentylsulfanyl)pentanoate

C14H28O2S2 — CID 15020143

IUPACethyl 5-(5-ethylsulfanylpentylsulfanyl)pentanoate
SMILESCCOC(=O)CCCCSCCCCCSCC
InChIInChI=1S/C14H28O2S2/c1-3-16-14(15)10-6-9-13-18-12-8-5-7-11-17-4-2/h3-13H2,1-2H3
InChIKeyWHCZSHCFUUQWEE-UHFFFAOYSA-N
MW292.51 g/mol
LogP4.38
Rot. Bonds13

About ethyl 5-(5-ethylsulfanylpentylsulfanyl)pentanoate

ethyl 5-(5-ethylsulfanylpentylsulfanyl)pentanoate (PubChem CID 15020143) has the molecular formula C14H28O2S2 and a molecular weight of 292.51 g/mol. Its IUPAC name is ethyl 5-(5-ethylsulfanylpentylsulfanyl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(5-ethylsulfanylpentylsulfanyl)pentanoate
PubChem CID15020143
Molecular FormulaC14H28O2S2
Molecular Weight292.51 g/mol
Exact Mass292.15
IUPAC Nameethyl 5-(5-ethylsulfanylpentylsulfanyl)pentanoate
SMILESCCOC(=O)CCCCSCCCCCSCC
InChIInChI=1S/C14H28O2S2/c1-3-16-14(15)10-6-9-13-18-12-8-5-7-11-17-4-2/h3-13H2,1-2H3
InChIKeyWHCZSHCFUUQWEE-UHFFFAOYSA-N
XLogP4.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.51
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 5-(5-ethylsulfanylpentylsulfanyl)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(5-ethylsulfanylpentylsulfanyl)pentanoate?
The IUPAC name of ethyl 5-(5-ethylsulfanylpentylsulfanyl)pentanoate (CID 15020143) is ethyl 5-(5-ethylsulfanylpentylsulfanyl)pentanoate.
What is the SMILES notation for ethyl 5-(5-ethylsulfanylpentylsulfanyl)pentanoate?
The canonical SMILES for ethyl 5-(5-ethylsulfanylpentylsulfanyl)pentanoate is CCOC(=O)CCCCSCCCCCSCC.
What is the InChIKey of ethyl 5-(5-ethylsulfanylpentylsulfanyl)pentanoate?
The InChIKey is WHCZSHCFUUQWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2S2/c1-3-16-14(15)10-6-9-13-18-12-8-5-7-11-17-4-2/h3-13H2,1-2H3.
What are the key properties of ethyl 5-(5-ethylsulfanylpentylsulfanyl)pentanoate?
ethyl 5-(5-ethylsulfanylpentylsulfanyl)pentanoate has a molecular weight of 292.51 g/mol, XLogP of 4.38, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(5-ethylsulfanylpentylsulfanyl)pentanoate is sourced from PubChem (CID 15020143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).