ethyl 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate

C9H16O2S3 — CID 141355768

IUPACethyl 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)SC(=S)SCC
InChIInChI=1S/C9H16O2S3/c1-5-11-7(10)9(3,4)14-8(12)13-6-2/h5-6H2,1-4H3
InChIKeyUTXUHKLDZSBSTL-UHFFFAOYSA-N
MW252.43 g/mol
LogP3.10
Rot. Bonds4

About ethyl 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate

ethyl 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate (PubChem CID 141355768) has the molecular formula C9H16O2S3 and a molecular weight of 252.43 g/mol. Its IUPAC name is ethyl 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate
PubChem CID141355768
Molecular FormulaC9H16O2S3
Molecular Weight252.43 g/mol
Exact Mass252.03
IUPAC Nameethyl 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)SC(=S)SCC
InChIInChI=1S/C9H16O2S3/c1-5-11-7(10)9(3,4)14-8(12)13-6-2/h5-6H2,1-4H3
InChIKeyUTXUHKLDZSBSTL-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 53.10
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 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate?
The IUPAC name of ethyl 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate (CID 141355768) is ethyl 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate.
What is the SMILES notation for ethyl 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate?
The canonical SMILES for ethyl 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate is CCOC(=O)C(C)(C)SC(=S)SCC.
What is the InChIKey of ethyl 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate?
The InChIKey is UTXUHKLDZSBSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S3/c1-5-11-7(10)9(3,4)14-8(12)13-6-2/h5-6H2,1-4H3.
What are the key properties of ethyl 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate?
ethyl 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate has a molecular weight of 252.43 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate is sourced from PubChem (CID 141355768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).