ethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate;methane

C9H18O2S3 — CID 158782424

IUPACethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate;methane
SMILESC.CCOC(=O)CCSC(=S)SCC
InChIInChI=1S/C8H14O2S3.CH4/c1-3-10-7(9)5-6-13-8(11)12-4-2;/h3-6H2,1-2H3;1H4
InChIKeyIRGAGXQTADITEV-UHFFFAOYSA-N
MW254.44 g/mol
LogP3.35
Rot. Bonds5

About ethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate;methane

ethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate;methane (PubChem CID 158782424) has the molecular formula C9H18O2S3 and a molecular weight of 254.44 g/mol. Its IUPAC name is ethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate;methane.

Molecular Properties

Compound Nameethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate;methane
PubChem CID158782424
Molecular FormulaC9H18O2S3
Molecular Weight254.44 g/mol
Exact Mass254.05
IUPAC Nameethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate;methane
SMILESC.CCOC(=O)CCSC(=S)SCC
InChIInChI=1S/C8H14O2S3.CH4/c1-3-10-7(9)5-6-13-8(11)12-4-2;/h3-6H2,1-2H3;1H4
InChIKeyIRGAGXQTADITEV-UHFFFAOYSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate;methane?
The IUPAC name of ethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate;methane (CID 158782424) is ethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate;methane.
What is the SMILES notation for ethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate;methane?
The canonical SMILES for ethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate;methane is C.CCOC(=O)CCSC(=S)SCC.
What is the InChIKey of ethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate;methane?
The InChIKey is IRGAGXQTADITEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S3.CH4/c1-3-10-7(9)5-6-13-8(11)12-4-2;/h3-6H2,1-2H3;1H4.
What are the key properties of ethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate;methane?
ethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate;methane has a molecular weight of 254.44 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate;methane is sourced from PubChem (CID 158782424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).