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

C12H20O3S2 — CID 19096287

IUPACtert-butyl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate
SMILESCC(=O)SCC1CC(C(=O)OC(C)(C)C)CS1
InChIInChI=1S/C12H20O3S2/c1-8(13)16-7-10-5-9(6-17-10)11(14)15-12(2,3)4/h9-10H,5-7H2,1-4H3
InChIKeySAMRSHZCYYOSOA-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.73
Rot. Bonds3

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

tert-butyl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate (PubChem CID 19096287) has the molecular formula C12H20O3S2 and a molecular weight of 276.42 g/mol. Its IUPAC name is tert-butyl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate
PubChem CID19096287
Molecular FormulaC12H20O3S2
Molecular Weight276.42 g/mol
Exact Mass276.09
IUPAC Nametert-butyl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate
SMILESCC(=O)SCC1CC(C(=O)OC(C)(C)C)CS1
InChIInChI=1S/C12H20O3S2/c1-8(13)16-7-10-5-9(6-17-10)11(14)15-12(2,3)4/h9-10H,5-7H2,1-4H3
InChIKeySAMRSHZCYYOSOA-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.73
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-(acetylsulfanylmethyl)thiolane-3-carboxylate?
The IUPAC name of tert-butyl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate (CID 19096287) is tert-butyl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate.
What is the SMILES notation for tert-butyl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate?
The canonical SMILES for tert-butyl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate is CC(=O)SCC1CC(C(=O)OC(C)(C)C)CS1.
What is the InChIKey of tert-butyl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate?
The InChIKey is SAMRSHZCYYOSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S2/c1-8(13)16-7-10-5-9(6-17-10)11(14)15-12(2,3)4/h9-10H,5-7H2,1-4H3.
What are the key properties of tert-butyl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate?
tert-butyl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate has a molecular weight of 276.42 g/mol, XLogP of 2.73, 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)thiolane-3-carboxylate is sourced from PubChem (CID 19096287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).