[(2S)-2-acetyloxy-2-octylsulfanylethyl] acetate

C14H26O4S — CID 10968251

IUPAC[(2S)-2-acetyloxy-2-octylsulfanylethyl] acetate
SMILESCCCCCCCCS[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C14H26O4S/c1-4-5-6-7-8-9-10-19-14(18-13(3)16)11-17-12(2)15/h14H,4-11H2,1-3H3/t14-/m0/s1
InChIKeyXCSUMDDUWREXBK-AWEZNQCLSA-N
MW290.42 g/mol
LogP3.53
Rot. Bonds11

About [(2S)-2-acetyloxy-2-octylsulfanylethyl] acetate

[(2S)-2-acetyloxy-2-octylsulfanylethyl] acetate (PubChem CID 10968251) has the molecular formula C14H26O4S and a molecular weight of 290.42 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-2-octylsulfanylethyl] acetate.

Molecular Properties

Compound Name[(2S)-2-acetyloxy-2-octylsulfanylethyl] acetate
PubChem CID10968251
Molecular FormulaC14H26O4S
Molecular Weight290.42 g/mol
Exact Mass290.16
IUPAC Name[(2S)-2-acetyloxy-2-octylsulfanylethyl] acetate
SMILESCCCCCCCCS[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C14H26O4S/c1-4-5-6-7-8-9-10-19-14(18-13(3)16)11-17-12(2)15/h14H,4-11H2,1-3H3/t14-/m0/s1
InChIKeyXCSUMDDUWREXBK-AWEZNQCLSA-N
XLogP3.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.42
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetyloxy-2-octylsulfanylethyl] acetate?
The IUPAC name of [(2S)-2-acetyloxy-2-octylsulfanylethyl] acetate (CID 10968251) is [(2S)-2-acetyloxy-2-octylsulfanylethyl] acetate.
What is the SMILES notation for [(2S)-2-acetyloxy-2-octylsulfanylethyl] acetate?
The canonical SMILES for [(2S)-2-acetyloxy-2-octylsulfanylethyl] acetate is CCCCCCCCS[C@@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(2S)-2-acetyloxy-2-octylsulfanylethyl] acetate?
The InChIKey is XCSUMDDUWREXBK-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H26O4S/c1-4-5-6-7-8-9-10-19-14(18-13(3)16)11-17-12(2)15/h14H,4-11H2,1-3H3/t14-/m0/s1.
What are the key properties of [(2S)-2-acetyloxy-2-octylsulfanylethyl] acetate?
[(2S)-2-acetyloxy-2-octylsulfanylethyl] acetate has a molecular weight of 290.42 g/mol, XLogP of 3.53, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetyloxy-2-octylsulfanylethyl] acetate is sourced from PubChem (CID 10968251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).