ethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate

C8H14O2S3 — CID 86228258

IUPACethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate
SMILESCCOC(=O)CCSC(=S)SCC
InChIInChI=1S/C8H14O2S3/c1-3-10-7(9)5-6-13-8(11)12-4-2/h3-6H2,1-2H3
InChIKeyDKDHFIHRZPGHEY-UHFFFAOYSA-N
MW238.40 g/mol
LogP2.71
Rot. Bonds5

About ethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate

ethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate (PubChem CID 86228258) has the molecular formula C8H14O2S3 and a molecular weight of 238.40 g/mol. Its IUPAC name is ethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate
PubChem CID86228258
Molecular FormulaC8H14O2S3
Molecular Weight238.40 g/mol
Exact Mass238.02
IUPAC Nameethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate
SMILESCCOC(=O)CCSC(=S)SCC
InChIInChI=1S/C8H14O2S3/c1-3-10-7(9)5-6-13-8(11)12-4-2/h3-6H2,1-2H3
InChIKeyDKDHFIHRZPGHEY-UHFFFAOYSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(piperidine-1-carbothioylsulfanyl)propanoate
CID 15906003
ethyl 3-aminosulfanylpropanoate;hydrochloride
CID 174517212
3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 54060780
ethyl 3-[(2S)-2-(hydroxymethyl)butanoyl]sulfanylpropanoate
CID 161497380
ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate
CID 11506966
ethyl 3-[(3-ethoxy-3-oxopropyl)-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]amino]propanoate
CID 154659479
ethyl 3-(difluoromethylsulfanyl)propanoate
CID 175669295
ethyl (1,2-13C2)butanoate
CID 157463359
diethyl hexanedioate
CID 160747628
ethyl butanoate
CID 7762
ethyl 5-ethoxy-5-sulfanylidenepentanoate
CID 54196447
ethyl 6-ethylsulfanyl-4-oxohexanoate
CID 116504877

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate?
The IUPAC name of ethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate (CID 86228258) is ethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate.
What is the SMILES notation for ethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate?
The canonical SMILES for ethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate is CCOC(=O)CCSC(=S)SCC.
What is the InChIKey of ethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate?
The InChIKey is DKDHFIHRZPGHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S3/c1-3-10-7(9)5-6-13-8(11)12-4-2/h3-6H2,1-2H3.
What are the key properties of ethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate?
ethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate has a molecular weight of 238.40 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate is sourced from PubChem (CID 86228258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).