ethyl (2S,6S)-6-methyl-1,3-oxathiane-2-carboxylate

C8H14O3S — CID 5325396

IUPACethyl (2S,6S)-6-methyl-1,3-oxathiane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H](C)CCS1
InChIInChI=1S/C8H14O3S/c1-3-10-7(9)8-11-6(2)4-5-12-8/h6,8H,3-5H2,1-2H3/t6-,8-/m0/s1
InChIKeyXZZTYXYTDTVYTH-XPUUQOCRSA-N
MW190.26 g/mol
LogP1.42
Rot. Bonds2

About ethyl (2S,6S)-6-methyl-1,3-oxathiane-2-carboxylate

ethyl (2S,6S)-6-methyl-1,3-oxathiane-2-carboxylate (PubChem CID 5325396) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is ethyl (2S,6S)-6-methyl-1,3-oxathiane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,6S)-6-methyl-1,3-oxathiane-2-carboxylate
PubChem CID5325396
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Nameethyl (2S,6S)-6-methyl-1,3-oxathiane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H](C)CCS1
InChIInChI=1S/C8H14O3S/c1-3-10-7(9)8-11-6(2)4-5-12-8/h6,8H,3-5H2,1-2H3/t6-,8-/m0/s1
InChIKeyXZZTYXYTDTVYTH-XPUUQOCRSA-N
XLogP1.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(r)-6-Methyl-[1,4]oxathian-2-one
CID 642750
6-Methyl-1,4-oxathian-2-one
CID 560301
(r)-3-Di-methylsulfonio-2-methoxypropanoate
CID 23427956
methyl (2S)-2-acetyloxy-2-propan-2-ylsulfanylacetate
CID 134936727
methyl (2S)-2-acetyloxy-2-butylsulfanylacetate
CID 134986034
3,6-Dimethyl-1,4-oxathiane-2,5-dione
CID 171383555
6-Methyl-1,4-oxathiane-2,5-dione
CID 171383826
(1-Methylthian-1-ium-4-yl) acetate
CID 3042007
(2-Acetyloxy-3-acetylsulfanylpropyl) acetate
CID 248657
2-(Butylthio)-1-(isopropoxymethyl)ethyl acetate
CID 2895470
2-(Butylthio)-1-(methoxymethyl)ethyl acetate
CID 2895729
methyl (2R,5R)-2-methyl-1,3-oxathiolane-5-carboxylate
CID 5325390

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,6S)-6-methyl-1,3-oxathiane-2-carboxylate?
The IUPAC name of ethyl (2S,6S)-6-methyl-1,3-oxathiane-2-carboxylate (CID 5325396) is ethyl (2S,6S)-6-methyl-1,3-oxathiane-2-carboxylate.
What is the SMILES notation for ethyl (2S,6S)-6-methyl-1,3-oxathiane-2-carboxylate?
The canonical SMILES for ethyl (2S,6S)-6-methyl-1,3-oxathiane-2-carboxylate is CCOC(=O)[C@H]1O[C@@H](C)CCS1.
What is the InChIKey of ethyl (2S,6S)-6-methyl-1,3-oxathiane-2-carboxylate?
The InChIKey is XZZTYXYTDTVYTH-XPUUQOCRSA-N. The full InChI is InChI=1S/C8H14O3S/c1-3-10-7(9)8-11-6(2)4-5-12-8/h6,8H,3-5H2,1-2H3/t6-,8-/m0/s1.
What are the key properties of ethyl (2S,6S)-6-methyl-1,3-oxathiane-2-carboxylate?
ethyl (2S,6S)-6-methyl-1,3-oxathiane-2-carboxylate has a molecular weight of 190.26 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,6S)-6-methyl-1,3-oxathiane-2-carboxylate is sourced from PubChem (CID 5325396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).