tert-butyl 5-(acetylsulfanylmethyl)-5-methylthiolane-3-carboxylate

C13H22O3S2 — CID 19096306

IUPACtert-butyl 5-(acetylsulfanylmethyl)-5-methylthiolane-3-carboxylate
SMILESCC(=O)SCC1(C)CC(C(=O)OC(C)(C)C)CS1
InChIInChI=1S/C13H22O3S2/c1-9(14)17-8-13(5)6-10(7-18-13)11(15)16-12(2,3)4/h10H,6-8H2,1-5H3
InChIKeyDEQNDIFKOYKRBY-UHFFFAOYSA-N
MW290.45 g/mol
LogP3.12
Rot. Bonds3

About tert-butyl 5-(acetylsulfanylmethyl)-5-methylthiolane-3-carboxylate

tert-butyl 5-(acetylsulfanylmethyl)-5-methylthiolane-3-carboxylate (PubChem CID 19096306) has the molecular formula C13H22O3S2 and a molecular weight of 290.45 g/mol. Its IUPAC name is tert-butyl 5-(acetylsulfanylmethyl)-5-methylthiolane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(acetylsulfanylmethyl)-5-methylthiolane-3-carboxylate
PubChem CID19096306
Molecular FormulaC13H22O3S2
Molecular Weight290.45 g/mol
Exact Mass290.10
IUPAC Nametert-butyl 5-(acetylsulfanylmethyl)-5-methylthiolane-3-carboxylate
SMILESCC(=O)SCC1(C)CC(C(=O)OC(C)(C)C)CS1
InChIInChI=1S/C13H22O3S2/c1-9(14)17-8-13(5)6-10(7-18-13)11(15)16-12(2,3)4/h10H,6-8H2,1-5H3
InChIKeyDEQNDIFKOYKRBY-UHFFFAOYSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (5R)-5-(acetylsulfanylmethyl)thiolane-3-carboxylate
CID 53790698
Tert-butyl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate
CID 87340052
Tert-butyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate
CID 87340218
Tert-butyl 2-(6-fluorohexylsulfanyl)-4-methylpentanoate
CID 87340264
Tert-butyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate
CID 87340292
Tert-butyl 2-(4,4-difluoropentylsulfanyl)-4-methylpentanoate
CID 87340303
Tert-butyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate
CID 87340514
Tert-butyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
CID 87340721
Tert-butyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate
CID 87341122
Tert-butyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87341607
Tert-butyl 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoate
CID 87341805
Tert-butyl 2-(4-fluoropentylsulfanyl)-4-methylpentanoate
CID 87342043

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(acetylsulfanylmethyl)-5-methylthiolane-3-carboxylate?
The IUPAC name of tert-butyl 5-(acetylsulfanylmethyl)-5-methylthiolane-3-carboxylate (CID 19096306) is tert-butyl 5-(acetylsulfanylmethyl)-5-methylthiolane-3-carboxylate.
What is the SMILES notation for tert-butyl 5-(acetylsulfanylmethyl)-5-methylthiolane-3-carboxylate?
The canonical SMILES for tert-butyl 5-(acetylsulfanylmethyl)-5-methylthiolane-3-carboxylate is CC(=O)SCC1(C)CC(C(=O)OC(C)(C)C)CS1.
What is the InChIKey of tert-butyl 5-(acetylsulfanylmethyl)-5-methylthiolane-3-carboxylate?
The InChIKey is DEQNDIFKOYKRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3S2/c1-9(14)17-8-13(5)6-10(7-18-13)11(15)16-12(2,3)4/h10H,6-8H2,1-5H3.
What are the key properties of tert-butyl 5-(acetylsulfanylmethyl)-5-methylthiolane-3-carboxylate?
tert-butyl 5-(acetylsulfanylmethyl)-5-methylthiolane-3-carboxylate has a molecular weight of 290.45 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(acetylsulfanylmethyl)-5-methylthiolane-3-carboxylate is sourced from PubChem (CID 19096306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).