tert-butyl 2-ethoxycarbothioylsulfanylacetate

C9H16O3S2 — CID 10857462

IUPACtert-butyl 2-ethoxycarbothioylsulfanylacetate
SMILESCCOC(=S)SCC(=O)OC(C)(C)C
InChIInChI=1S/C9H16O3S2/c1-5-11-8(13)14-6-7(10)12-9(2,3)4/h5-6H2,1-4H3
InChIKeyPUWFWBUIBGCOIP-UHFFFAOYSA-N
MW236.36 g/mol
LogP2.38
Rot. Bonds3

About tert-butyl 2-ethoxycarbothioylsulfanylacetate

tert-butyl 2-ethoxycarbothioylsulfanylacetate (PubChem CID 10857462) has the molecular formula C9H16O3S2 and a molecular weight of 236.36 g/mol. Its IUPAC name is tert-butyl 2-ethoxycarbothioylsulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-ethoxycarbothioylsulfanylacetate
PubChem CID10857462
Molecular FormulaC9H16O3S2
Molecular Weight236.36 g/mol
Exact Mass236.05
IUPAC Nametert-butyl 2-ethoxycarbothioylsulfanylacetate
SMILESCCOC(=S)SCC(=O)OC(C)(C)C
InChIInChI=1S/C9H16O3S2/c1-5-11-8(13)14-6-7(10)12-9(2,3)4/h5-6H2,1-4H3
InChIKeyPUWFWBUIBGCOIP-UHFFFAOYSA-N
XLogP2.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.38
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 tert-butyl 2-ethoxycarbothioylsulfanylacetate?
The IUPAC name of tert-butyl 2-ethoxycarbothioylsulfanylacetate (CID 10857462) is tert-butyl 2-ethoxycarbothioylsulfanylacetate.
What is the SMILES notation for tert-butyl 2-ethoxycarbothioylsulfanylacetate?
The canonical SMILES for tert-butyl 2-ethoxycarbothioylsulfanylacetate is CCOC(=S)SCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethoxycarbothioylsulfanylacetate?
The InChIKey is PUWFWBUIBGCOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S2/c1-5-11-8(13)14-6-7(10)12-9(2,3)4/h5-6H2,1-4H3.
What are the key properties of tert-butyl 2-ethoxycarbothioylsulfanylacetate?
tert-butyl 2-ethoxycarbothioylsulfanylacetate has a molecular weight of 236.36 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethoxycarbothioylsulfanylacetate is sourced from PubChem (CID 10857462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).