(2R,4R)-2-tert-butyl-4-ethyl-4-methyl-1,3-oxathiolan-5-one

C10H18O2S — CID 70931509

IUPAC(2R,4R)-2-tert-butyl-4-ethyl-4-methyl-1,3-oxathiolan-5-one
SMILESCC[C@@]1(C)S[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C10H18O2S/c1-6-10(5)7(11)12-8(13-10)9(2,3)4/h8H,6H2,1-5H3/t8-,10-/m1/s1
InChIKeyIMHQLLACKVELCV-PSASIEDQSA-N
MW202.32 g/mol
LogP2.82
Rot. Bonds1

About (2R,4R)-2-tert-butyl-4-ethyl-4-methyl-1,3-oxathiolan-5-one

(2R,4R)-2-tert-butyl-4-ethyl-4-methyl-1,3-oxathiolan-5-one (PubChem CID 70931509) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is (2R,4R)-2-tert-butyl-4-ethyl-4-methyl-1,3-oxathiolan-5-one.

Molecular Properties

Compound Name(2R,4R)-2-tert-butyl-4-ethyl-4-methyl-1,3-oxathiolan-5-one
PubChem CID70931509
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name(2R,4R)-2-tert-butyl-4-ethyl-4-methyl-1,3-oxathiolan-5-one
SMILESCC[C@@]1(C)S[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C10H18O2S/c1-6-10(5)7(11)12-8(13-10)9(2,3)4/h8H,6H2,1-5H3/t8-,10-/m1/s1
InChIKeyIMHQLLACKVELCV-PSASIEDQSA-N
XLogP2.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methionyl butyrate
CID 85520
Ethyl 4-(acetylthio)butyrate
CID 54048924
Isobutyl 3-methylthiobutyrate, (+-)-
CID 54281757
Ethyl 3-(ethylthio)butyrate
CID 3021670
Methyl 3-[(2,2-dimethylbutanoyl)thio]propanoate
CID 44237239
5-(Butylsulfanyl)oxolan-2-one
CID 57998446
Ethyl (2-methyl-1,3-dithiolan-2-yl)acetate
CID 576649
3-(Methylthio)propyl isovalerate
CID 3019958
Ethyl 3-(4-ethoxy-4-oxobutan-2-yl)sulfanylbutanoate
CID 240317
Dihydro-4-(propylthio)-2(3H)-furanone
CID 13800924
Ethyl 2-(2,2-dimethylpropanoylsulfanyl)acetate
CID 86125696
ethyl (2S)-2-methyl-4-methylsulfanylbutanoate
CID 89467331

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-tert-butyl-4-ethyl-4-methyl-1,3-oxathiolan-5-one?
The IUPAC name of (2R,4R)-2-tert-butyl-4-ethyl-4-methyl-1,3-oxathiolan-5-one (CID 70931509) is (2R,4R)-2-tert-butyl-4-ethyl-4-methyl-1,3-oxathiolan-5-one.
What is the SMILES notation for (2R,4R)-2-tert-butyl-4-ethyl-4-methyl-1,3-oxathiolan-5-one?
The canonical SMILES for (2R,4R)-2-tert-butyl-4-ethyl-4-methyl-1,3-oxathiolan-5-one is CC[C@@]1(C)S[C@H](C(C)(C)C)OC1=O.
What is the InChIKey of (2R,4R)-2-tert-butyl-4-ethyl-4-methyl-1,3-oxathiolan-5-one?
The InChIKey is IMHQLLACKVELCV-PSASIEDQSA-N. The full InChI is InChI=1S/C10H18O2S/c1-6-10(5)7(11)12-8(13-10)9(2,3)4/h8H,6H2,1-5H3/t8-,10-/m1/s1.
What are the key properties of (2R,4R)-2-tert-butyl-4-ethyl-4-methyl-1,3-oxathiolan-5-one?
(2R,4R)-2-tert-butyl-4-ethyl-4-methyl-1,3-oxathiolan-5-one has a molecular weight of 202.32 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-tert-butyl-4-ethyl-4-methyl-1,3-oxathiolan-5-one is sourced from PubChem (CID 70931509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).