ethyl 6,8-bis(acetyloxymethylsulfanyl)octanoate

C16H28O6S2 — CID 10068359

IUPACethyl 6,8-bis(acetyloxymethylsulfanyl)octanoate
SMILESCCOC(=O)CCCCC(CCSCOC(C)=O)SCOC(C)=O
InChIInChI=1S/C16H28O6S2/c1-4-20-16(19)8-6-5-7-15(24-12-22-14(3)18)9-10-23-11-21-13(2)17/h15H,4-12H2,1-3H3
InChIKeyMGKOAYWAAGRFCT-UHFFFAOYSA-N
MW380.53 g/mol
LogP3.38
Rot. Bonds14

About ethyl 6,8-bis(acetyloxymethylsulfanyl)octanoate

ethyl 6,8-bis(acetyloxymethylsulfanyl)octanoate (PubChem CID 10068359) has the molecular formula C16H28O6S2 and a molecular weight of 380.53 g/mol. Its IUPAC name is ethyl 6,8-bis(acetyloxymethylsulfanyl)octanoate.

Molecular Properties

Compound Nameethyl 6,8-bis(acetyloxymethylsulfanyl)octanoate
PubChem CID10068359
Molecular FormulaC16H28O6S2
Molecular Weight380.53 g/mol
Exact Mass380.13
IUPAC Nameethyl 6,8-bis(acetyloxymethylsulfanyl)octanoate
SMILESCCOC(=O)CCCCC(CCSCOC(C)=O)SCOC(C)=O
InChIInChI=1S/C16H28O6S2/c1-4-20-16(19)8-6-5-7-15(24-12-22-14(3)18)9-10-23-11-21-13(2)17/h15H,4-12H2,1-3H3
InChIKeyMGKOAYWAAGRFCT-UHFFFAOYSA-N
XLogP3.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 ethyl 6,8-bis(acetyloxymethylsulfanyl)octanoate?
The IUPAC name of ethyl 6,8-bis(acetyloxymethylsulfanyl)octanoate (CID 10068359) is ethyl 6,8-bis(acetyloxymethylsulfanyl)octanoate.
What is the SMILES notation for ethyl 6,8-bis(acetyloxymethylsulfanyl)octanoate?
The canonical SMILES for ethyl 6,8-bis(acetyloxymethylsulfanyl)octanoate is CCOC(=O)CCCCC(CCSCOC(C)=O)SCOC(C)=O.
What is the InChIKey of ethyl 6,8-bis(acetyloxymethylsulfanyl)octanoate?
The InChIKey is MGKOAYWAAGRFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6S2/c1-4-20-16(19)8-6-5-7-15(24-12-22-14(3)18)9-10-23-11-21-13(2)17/h15H,4-12H2,1-3H3.
What are the key properties of ethyl 6,8-bis(acetyloxymethylsulfanyl)octanoate?
ethyl 6,8-bis(acetyloxymethylsulfanyl)octanoate has a molecular weight of 380.53 g/mol, XLogP of 3.38, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,8-bis(acetyloxymethylsulfanyl)octanoate is sourced from PubChem (CID 10068359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).