ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate

C8H14O2S3 — CID 11506966

IUPACethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate
SMILESCCOC(=O)C(C)SC(=S)SCC
InChIInChI=1S/C8H14O2S3/c1-4-10-7(9)6(3)13-8(11)12-5-2/h6H,4-5H2,1-3H3
InChIKeyXFPYKPBVPIMHSQ-UHFFFAOYSA-N
MW238.40 g/mol
LogP2.71
Rot. Bonds4

About ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate

ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate (PubChem CID 11506966) has the molecular formula C8H14O2S3 and a molecular weight of 238.40 g/mol. Its IUPAC name is ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate
PubChem CID11506966
Molecular FormulaC8H14O2S3
Molecular Weight238.40 g/mol
Exact Mass238.02
IUPAC Nameethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate
SMILESCCOC(=O)C(C)SC(=S)SCC
InChIInChI=1S/C8H14O2S3/c1-4-10-7(9)6(3)13-8(11)12-5-2/h6H,4-5H2,1-3H3
InChIKeyXFPYKPBVPIMHSQ-UHFFFAOYSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
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

2-trimethylsilylethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate
CID 102365144
propyl 2-ethoxycarbothioylsulfanylpropanoate
CID 167689890
ethyl 2-(2-methylpropanoylsulfanyl)propanoate
CID 122588373
ethyl 2-methoxycarbonylsulfanylpropanoate
CID 122588539
octadecyl 2-ethoxycarbothioylsulfanylpropanoate
CID 154612071
ethyl 2-carbamohydrazonoylsulfanylpropanoate
CID 77061062
2-ethylsulfanylcarbothioylsulfanylpropanal
CID 175840880
ethyl 2-phenoxycarbothioylsulfanylpropanoate
CID 132530371
butyl 2-ethanethioylsulfanylpropanoate
CID 20760685
2-ethoxycarbothioylsulfanylpropanoic acid
CID 23424291
2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate
CID 132522487
ethyl 2-(anilinocarbamothioylsulfanyl)propanoate
CID 18736483

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate?
The IUPAC name of ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate (CID 11506966) is ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate?
The canonical SMILES for ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate is CCOC(=O)C(C)SC(=S)SCC.
What is the InChIKey of ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate?
The InChIKey is XFPYKPBVPIMHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S3/c1-4-10-7(9)6(3)13-8(11)12-5-2/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate?
ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate has a molecular weight of 238.40 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate is sourced from PubChem (CID 11506966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).