methyl (2S)-2-acetyloxy-2-butylsulfanylacetate

C9H16O4S — CID 134986034

IUPACmethyl (2S)-2-acetyloxy-2-butylsulfanylacetate
SMILESCCCCS[C@H](OC(C)=O)C(=O)OC
InChIInChI=1S/C9H16O4S/c1-4-5-6-14-9(8(11)12-3)13-7(2)10/h9H,4-6H2,1-3H3/t9-/m0/s1
InChIKeyJRHTZGNWOQMUHQ-VIFPVBQESA-N
MW220.29 g/mol
LogP1.58
Rot. Bonds6

About methyl (2S)-2-acetyloxy-2-butylsulfanylacetate

methyl (2S)-2-acetyloxy-2-butylsulfanylacetate (PubChem CID 134986034) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is methyl (2S)-2-acetyloxy-2-butylsulfanylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-acetyloxy-2-butylsulfanylacetate
PubChem CID134986034
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Namemethyl (2S)-2-acetyloxy-2-butylsulfanylacetate
SMILESCCCCS[C@H](OC(C)=O)C(=O)OC
InChIInChI=1S/C9H16O4S/c1-4-5-6-14-9(8(11)12-3)13-7(2)10/h9H,4-6H2,1-3H3/t9-/m0/s1
InChIKeyJRHTZGNWOQMUHQ-VIFPVBQESA-N
XLogP1.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diethyl thiodipropionate
CID 69603
Dithiothreitol tetraacetate
CID 162250
Ethanethioic acid, S1,S1'-((2R,3R)-2,3-bis(acetyloxy)-1,4-butanediyl) ester
CID 100935
1,4,7,10,13-Pentaoxa-16-thiacyclooctadecane-5,9-dione
CID 326431
1,2-Di(carboethoxymethylthio) propane
CID 21723582
2-[2,3-Bis(acetylsulfanyl)propoxy]acetic acid
CID 474221
[2-Acetylsulfanyl-3-(2-acetylsulfanylpropylsulfanyl)propyl] acetate
CID 474236
1,4-Dioxa-7,10-dithiacyclododecane-2,3-dione
CID 16104526
methyl (2S)-2-acetyloxy-2-(3,3-dimethoxypropylsulfanyl)acetate
CID 134936475
methyl (2S)-2-acetyloxy-2-propan-2-ylsulfanylacetate
CID 134936727
[(2S)-2-acetyloxy-2-butylsulfanylethyl] acetate
CID 134937969
[(2S)-2-acetyloxy-2-propan-2-ylsulfanylethyl] acetate
CID 134986206

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetyloxy-2-butylsulfanylacetate?
The IUPAC name of methyl (2S)-2-acetyloxy-2-butylsulfanylacetate (CID 134986034) is methyl (2S)-2-acetyloxy-2-butylsulfanylacetate.
What is the SMILES notation for methyl (2S)-2-acetyloxy-2-butylsulfanylacetate?
The canonical SMILES for methyl (2S)-2-acetyloxy-2-butylsulfanylacetate is CCCCS[C@H](OC(C)=O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-acetyloxy-2-butylsulfanylacetate?
The InChIKey is JRHTZGNWOQMUHQ-VIFPVBQESA-N. The full InChI is InChI=1S/C9H16O4S/c1-4-5-6-14-9(8(11)12-3)13-7(2)10/h9H,4-6H2,1-3H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-acetyloxy-2-butylsulfanylacetate?
methyl (2S)-2-acetyloxy-2-butylsulfanylacetate has a molecular weight of 220.29 g/mol, XLogP of 1.58, 6 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-butylsulfanylacetate is sourced from PubChem (CID 134986034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).