methyl (2S)-2-acetyloxy-2-octylsulfanylacetate

C13H24O4S — CID 134986556

IUPACmethyl (2S)-2-acetyloxy-2-octylsulfanylacetate
SMILESCCCCCCCCS[C@H](OC(C)=O)C(=O)OC
InChIInChI=1S/C13H24O4S/c1-4-5-6-7-8-9-10-18-13(12(15)16-3)17-11(2)14/h13H,4-10H2,1-3H3/t13-/m0/s1
InChIKeyCLAKYVCWLWCFGJ-ZDUSSCGKSA-N
MW276.40 g/mol
LogP3.14
Rot. Bonds10

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

methyl (2S)-2-acetyloxy-2-octylsulfanylacetate (PubChem CID 134986556) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is methyl (2S)-2-acetyloxy-2-octylsulfanylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-acetyloxy-2-octylsulfanylacetate
PubChem CID134986556
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Namemethyl (2S)-2-acetyloxy-2-octylsulfanylacetate
SMILESCCCCCCCCS[C@H](OC(C)=O)C(=O)OC
InChIInChI=1S/C13H24O4S/c1-4-5-6-7-8-9-10-18-13(12(15)16-3)17-11(2)14/h13H,4-10H2,1-3H3/t13-/m0/s1
InChIKeyCLAKYVCWLWCFGJ-ZDUSSCGKSA-N
XLogP3.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.14
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

2-(Decylthio)ethyl acetate
CID 129727193
Acetic acid, (octylthio)-, ethyl ester
CID 10900511
2-Octylthioethyl acetate
CID 4168981
[(2S)-2-acetyloxy-2-octylsulfanylethyl] acetate
CID 10968251
methyl (2S)-2-acetyloxy-2-propan-2-ylsulfanylacetate
CID 134936727
methyl (2S)-2-acetyloxy-2-butylsulfanylacetate
CID 134986034
Ethyl 2,3-bisacetylthiopropoxyacetate
CID 3026239
Ethylene bis((decylthio)acetate)
CID 44151459
Ethylene bis((dodecylthio)acetate)
CID 44153560
2-(3-Dodecylsulfanylpropanoyloxy)acetic acid
CID 176472667
8-Butyl-1,4-dioxa-7,10-dithiacyclododecane-5,12-dione
CID 15186319
Ethyl 2-[2-[2-[2-[2-(11-acetylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 11477707

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetyloxy-2-octylsulfanylacetate?
The IUPAC name of methyl (2S)-2-acetyloxy-2-octylsulfanylacetate (CID 134986556) is methyl (2S)-2-acetyloxy-2-octylsulfanylacetate.
What is the SMILES notation for methyl (2S)-2-acetyloxy-2-octylsulfanylacetate?
The canonical SMILES for methyl (2S)-2-acetyloxy-2-octylsulfanylacetate is CCCCCCCCS[C@H](OC(C)=O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-acetyloxy-2-octylsulfanylacetate?
The InChIKey is CLAKYVCWLWCFGJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H24O4S/c1-4-5-6-7-8-9-10-18-13(12(15)16-3)17-11(2)14/h13H,4-10H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-acetyloxy-2-octylsulfanylacetate?
methyl (2S)-2-acetyloxy-2-octylsulfanylacetate has a molecular weight of 276.40 g/mol, XLogP of 3.14, 10 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-octylsulfanylacetate is sourced from PubChem (CID 134986556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).