methyl (2S)-2-acetyloxy-2-propan-2-ylsulfanylacetate

C8H14O4S — CID 134936727

IUPACmethyl (2S)-2-acetyloxy-2-propan-2-ylsulfanylacetate
SMILESCOC(=O)[C@@H](OC(C)=O)SC(C)C
InChIInChI=1S/C8H14O4S/c1-5(2)13-8(7(10)11-4)12-6(3)9/h5,8H,1-4H3/t8-/m0/s1
InChIKeyVPTKXYBMDVLGRS-QMMMGPOBSA-N
MW206.26 g/mol
LogP1.19
Rot. Bonds4

About methyl (2S)-2-acetyloxy-2-propan-2-ylsulfanylacetate

methyl (2S)-2-acetyloxy-2-propan-2-ylsulfanylacetate (PubChem CID 134936727) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is methyl (2S)-2-acetyloxy-2-propan-2-ylsulfanylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-acetyloxy-2-propan-2-ylsulfanylacetate
PubChem CID134936727
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Namemethyl (2S)-2-acetyloxy-2-propan-2-ylsulfanylacetate
SMILESCOC(=O)[C@@H](OC(C)=O)SC(C)C
InChIInChI=1S/C8H14O4S/c1-5(2)13-8(7(10)11-4)12-6(3)9/h5,8H,1-4H3/t8-/m0/s1
InChIKeyVPTKXYBMDVLGRS-QMMMGPOBSA-N
XLogP1.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,4,7,10,13-Pentaoxa-16-thiacyclooctadecane-5,9-dione
CID 326431
2-[2,3-Bis(acetylsulfanyl)propoxy]acetic acid
CID 474221
1,4-Dioxa-7,10-dithiacyclododecane-2,3-dione
CID 16104526
methyl (2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)acetate
CID 134936475
[(2S)-2-acetyloxy-2-butylsulfanylethyl] acetate
CID 134937969
methyl (2S)-2-acetyloxy-2-butylsulfanylacetate
CID 134986034
[(2S)-2-acetyloxy-2-propan-2-ylsulfanylethyl] acetate
CID 134986206
methyl (2S)-2-acetyloxy-2-octylsulfanylacetate
CID 134986556
Ethyl 2,3-bisacetylthiopropoxyacetate
CID 3026239
[(1S)-2-ethoxy-1-ethylsulfanyl-2-oxoethyl] 2,2,2-trifluoroacetate
CID 125486002
[(1R)-2-ethoxy-1-ethylsulfanyl-2-oxoethyl] 2,2,2-trifluoroacetate
CID 125486005
(2-Acetyloxy-3-acetylsulfanylpropyl) acetate
CID 248657

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetyloxy-2-propan-2-ylsulfanylacetate?
The IUPAC name of methyl (2S)-2-acetyloxy-2-propan-2-ylsulfanylacetate (CID 134936727) is methyl (2S)-2-acetyloxy-2-propan-2-ylsulfanylacetate.
What is the SMILES notation for methyl (2S)-2-acetyloxy-2-propan-2-ylsulfanylacetate?
The canonical SMILES for methyl (2S)-2-acetyloxy-2-propan-2-ylsulfanylacetate is COC(=O)[C@@H](OC(C)=O)SC(C)C.
What is the InChIKey of methyl (2S)-2-acetyloxy-2-propan-2-ylsulfanylacetate?
The InChIKey is VPTKXYBMDVLGRS-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H14O4S/c1-5(2)13-8(7(10)11-4)12-6(3)9/h5,8H,1-4H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-acetyloxy-2-propan-2-ylsulfanylacetate?
methyl (2S)-2-acetyloxy-2-propan-2-ylsulfanylacetate has a molecular weight of 206.26 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetyloxy-2-propan-2-ylsulfanylacetate is sourced from PubChem (CID 134936727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).