tert-butyl 3-(2-oxoethylsulfanylmethyl)thiolane-3-carboxylate

C12H20O3S2 — CID 57320420

IUPACtert-butyl 3-(2-oxoethylsulfanylmethyl)thiolane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1(CSCC=O)CCSC1
InChIInChI=1S/C12H20O3S2/c1-11(2,3)15-10(14)12(4-6-16-8-12)9-17-7-5-13/h5H,4,6-9H2,1-3H3
InChIKeyYPZAUEVTTJKWPC-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.38
Rot. Bonds5

About tert-butyl 3-(2-oxoethylsulfanylmethyl)thiolane-3-carboxylate

tert-butyl 3-(2-oxoethylsulfanylmethyl)thiolane-3-carboxylate (PubChem CID 57320420) has the molecular formula C12H20O3S2 and a molecular weight of 276.42 g/mol. Its IUPAC name is tert-butyl 3-(2-oxoethylsulfanylmethyl)thiolane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-oxoethylsulfanylmethyl)thiolane-3-carboxylate
PubChem CID57320420
Molecular FormulaC12H20O3S2
Molecular Weight276.42 g/mol
Exact Mass276.09
IUPAC Nametert-butyl 3-(2-oxoethylsulfanylmethyl)thiolane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1(CSCC=O)CCSC1
InChIInChI=1S/C12H20O3S2/c1-11(2,3)15-10(14)12(4-6-16-8-12)9-17-7-5-13/h5H,4,6-9H2,1-3H3
InChIKeyYPZAUEVTTJKWPC-UHFFFAOYSA-N
XLogP2.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-Methyl-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2,2-dimethylbutanoate
CID 23561919
3,3-Dimethylbutan-2-yl 3-(2,2-dimethylpropylsulfanyl)butanoate
CID 58263474
(2R,4R)-2-tert-butyl-4-ethyl-4-methyl-1,3-oxathiolan-5-one
CID 70931509
3,3-Dimethylbutan-2-yl 3-propylsulfanylbutanoate
CID 88944056
(3-Methylthiolan-3-yl) 2,2-dimethylbutanoate
CID 118605254
S-[3-(3,3-dimethyl-4-oxobutoxy)-3-methylbutyl] ethanethioate
CID 123292360
2,2-Dimethylbutyl 3-(4-oxobutanoylsulfanyl)propanoate
CID 169967470
Ethyl 2-(tert-butylsulfanyl)-3,3-dimethylbutanoate
CID 71388729
Ethyl 2-(ethylsulfanyl)-3,3-dimethylbutanoate
CID 71388730
(2S,4R)-2-tert-butyl-4-propan-2-yl-1,3-oxathiolan-5-one
CID 131844963
2-(4,4-Dimethyl-2-oxooxolan-3-yl)sulfanylacetaldehyde
CID 144540708
1-(Methylsulfanyl)propan-2-yl thiolane-3-carboxylate
CID 165351992

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-oxoethylsulfanylmethyl)thiolane-3-carboxylate?
The IUPAC name of tert-butyl 3-(2-oxoethylsulfanylmethyl)thiolane-3-carboxylate (CID 57320420) is tert-butyl 3-(2-oxoethylsulfanylmethyl)thiolane-3-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-oxoethylsulfanylmethyl)thiolane-3-carboxylate?
The canonical SMILES for tert-butyl 3-(2-oxoethylsulfanylmethyl)thiolane-3-carboxylate is CC(C)(C)OC(=O)C1(CSCC=O)CCSC1.
What is the InChIKey of tert-butyl 3-(2-oxoethylsulfanylmethyl)thiolane-3-carboxylate?
The InChIKey is YPZAUEVTTJKWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S2/c1-11(2,3)15-10(14)12(4-6-16-8-12)9-17-7-5-13/h5H,4,6-9H2,1-3H3.
What are the key properties of tert-butyl 3-(2-oxoethylsulfanylmethyl)thiolane-3-carboxylate?
tert-butyl 3-(2-oxoethylsulfanylmethyl)thiolane-3-carboxylate has a molecular weight of 276.42 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-oxoethylsulfanylmethyl)thiolane-3-carboxylate is sourced from PubChem (CID 57320420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).