ethyl 3-ethylsulfanyl-3-methyloctanoate

C13H26O2S — CID 87977952

IUPACethyl 3-ethylsulfanyl-3-methyloctanoate
SMILESCCCCCC(C)(CC(=O)OCC)SCC
InChIInChI=1S/C13H26O2S/c1-5-8-9-10-13(4,16-7-3)11-12(14)15-6-2/h5-11H2,1-4H3
InChIKeySQYHECLJZIEFBB-UHFFFAOYSA-N
MW246.42 g/mol
LogP4.03
Rot. Bonds9

About ethyl 3-ethylsulfanyl-3-methyloctanoate

ethyl 3-ethylsulfanyl-3-methyloctanoate (PubChem CID 87977952) has the molecular formula C13H26O2S and a molecular weight of 246.42 g/mol. Its IUPAC name is ethyl 3-ethylsulfanyl-3-methyloctanoate.

Molecular Properties

Compound Nameethyl 3-ethylsulfanyl-3-methyloctanoate
PubChem CID87977952
Molecular FormulaC13H26O2S
Molecular Weight246.42 g/mol
Exact Mass246.17
IUPAC Nameethyl 3-ethylsulfanyl-3-methyloctanoate
SMILESCCCCCC(C)(CC(=O)OCC)SCC
InChIInChI=1S/C13H26O2S/c1-5-8-9-10-13(4,16-7-3)11-12(14)15-6-2/h5-11H2,1-4H3
InChIKeySQYHECLJZIEFBB-UHFFFAOYSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-ethylsulfanyl-3-methyloctanoate with MolForge

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

Launch Full Analysis

Related Compounds

CID 137251
CID 137251
CID 137173
CID 137173
CID 10634975
CID 10634975
CID 91575014
CID 91575014
CID 129725740
CID 129725740
CID 18799197
CID 18799197
CID 19702287
CID 19702287
CID 380708
CID 380708
CID 608143
CID 608143
CID 87339892
CID 87339892
CID 87340148
CID 87340148
CID 118437152
CID 118437152

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethylsulfanyl-3-methyloctanoate?
The IUPAC name of ethyl 3-ethylsulfanyl-3-methyloctanoate (CID 87977952) is ethyl 3-ethylsulfanyl-3-methyloctanoate.
What is the SMILES notation for ethyl 3-ethylsulfanyl-3-methyloctanoate?
The canonical SMILES for ethyl 3-ethylsulfanyl-3-methyloctanoate is CCCCCC(C)(CC(=O)OCC)SCC.
What is the InChIKey of ethyl 3-ethylsulfanyl-3-methyloctanoate?
The InChIKey is SQYHECLJZIEFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2S/c1-5-8-9-10-13(4,16-7-3)11-12(14)15-6-2/h5-11H2,1-4H3.
What are the key properties of ethyl 3-ethylsulfanyl-3-methyloctanoate?
ethyl 3-ethylsulfanyl-3-methyloctanoate has a molecular weight of 246.42 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethylsulfanyl-3-methyloctanoate is sourced from PubChem (CID 87977952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).