tert-butyl 5-(2-acetylsulfanylethyl)thiolane-2-carboxylate

C13H22O3S2 — CID 19096291

IUPACtert-butyl 5-(2-acetylsulfanylethyl)thiolane-2-carboxylate
SMILESCC(=O)SCCC1CCC(C(=O)OC(C)(C)C)S1
InChIInChI=1S/C13H22O3S2/c1-9(14)17-8-7-10-5-6-11(18-10)12(15)16-13(2,3)4/h10-11H,5-8H2,1-4H3
InChIKeyIETBPLAZTSFNTM-UHFFFAOYSA-N
MW290.45 g/mol
LogP3.26
Rot. Bonds4

About tert-butyl 5-(2-acetylsulfanylethyl)thiolane-2-carboxylate

tert-butyl 5-(2-acetylsulfanylethyl)thiolane-2-carboxylate (PubChem CID 19096291) has the molecular formula C13H22O3S2 and a molecular weight of 290.45 g/mol. Its IUPAC name is tert-butyl 5-(2-acetylsulfanylethyl)thiolane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2-acetylsulfanylethyl)thiolane-2-carboxylate
PubChem CID19096291
Molecular FormulaC13H22O3S2
Molecular Weight290.45 g/mol
Exact Mass290.10
IUPAC Nametert-butyl 5-(2-acetylsulfanylethyl)thiolane-2-carboxylate
SMILESCC(=O)SCCC1CCC(C(=O)OC(C)(C)C)S1
InChIInChI=1S/C13H22O3S2/c1-9(14)17-8-7-10-5-6-11(18-10)12(15)16-13(2,3)4/h10-11H,5-8H2,1-4H3
InChIKeyIETBPLAZTSFNTM-UHFFFAOYSA-N
XLogP3.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-acetylsulfanylethyl)thiolane-2-carboxylate?
The IUPAC name of tert-butyl 5-(2-acetylsulfanylethyl)thiolane-2-carboxylate (CID 19096291) is tert-butyl 5-(2-acetylsulfanylethyl)thiolane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(2-acetylsulfanylethyl)thiolane-2-carboxylate?
The canonical SMILES for tert-butyl 5-(2-acetylsulfanylethyl)thiolane-2-carboxylate is CC(=O)SCCC1CCC(C(=O)OC(C)(C)C)S1.
What is the InChIKey of tert-butyl 5-(2-acetylsulfanylethyl)thiolane-2-carboxylate?
The InChIKey is IETBPLAZTSFNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3S2/c1-9(14)17-8-7-10-5-6-11(18-10)12(15)16-13(2,3)4/h10-11H,5-8H2,1-4H3.
What are the key properties of tert-butyl 5-(2-acetylsulfanylethyl)thiolane-2-carboxylate?
tert-butyl 5-(2-acetylsulfanylethyl)thiolane-2-carboxylate has a molecular weight of 290.45 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-acetylsulfanylethyl)thiolane-2-carboxylate is sourced from PubChem (CID 19096291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).