methyl 6,8-bis(4-methylsulfanylbutanoylsulfanyl)octanoate

C19H34O4S4 — CID 46887350

IUPACmethyl 6,8-bis(4-methylsulfanylbutanoylsulfanyl)octanoate
SMILESCOC(=O)CCCCC(CCSC(=O)CCCSC)SC(=O)CCCSC
InChIInChI=1S/C19H34O4S4/c1-23-17(20)9-5-4-8-16(27-19(22)11-7-14-25-3)12-15-26-18(21)10-6-13-24-2/h16H,4-15H2,1-3H3
InChIKeyHZDFEVDWTDWOMK-UHFFFAOYSA-N
MW454.75 g/mol
LogP5.28
Rot. Bonds17

About methyl 6,8-bis(4-methylsulfanylbutanoylsulfanyl)octanoate

methyl 6,8-bis(4-methylsulfanylbutanoylsulfanyl)octanoate (PubChem CID 46887350) has the molecular formula C19H34O4S4 and a molecular weight of 454.75 g/mol. Its IUPAC name is methyl 6,8-bis(4-methylsulfanylbutanoylsulfanyl)octanoate.

Molecular Properties

Compound Namemethyl 6,8-bis(4-methylsulfanylbutanoylsulfanyl)octanoate
PubChem CID46887350
Molecular FormulaC19H34O4S4
Molecular Weight454.75 g/mol
Exact Mass454.13
IUPAC Namemethyl 6,8-bis(4-methylsulfanylbutanoylsulfanyl)octanoate
SMILESCOC(=O)CCCCC(CCSC(=O)CCCSC)SC(=O)CCCSC
InChIInChI=1S/C19H34O4S4/c1-23-17(20)9-5-4-8-16(27-19(22)11-7-14-25-3)12-15-26-18(21)10-6-13-24-2/h16H,4-15H2,1-3H3
InChIKeyHZDFEVDWTDWOMK-UHFFFAOYSA-N
XLogP5.28
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.75
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6,8-bis(4-methylsulfanylbutanoylsulfanyl)octanoate?
The IUPAC name of methyl 6,8-bis(4-methylsulfanylbutanoylsulfanyl)octanoate (CID 46887350) is methyl 6,8-bis(4-methylsulfanylbutanoylsulfanyl)octanoate.
What is the SMILES notation for methyl 6,8-bis(4-methylsulfanylbutanoylsulfanyl)octanoate?
The canonical SMILES for methyl 6,8-bis(4-methylsulfanylbutanoylsulfanyl)octanoate is COC(=O)CCCCC(CCSC(=O)CCCSC)SC(=O)CCCSC.
What is the InChIKey of methyl 6,8-bis(4-methylsulfanylbutanoylsulfanyl)octanoate?
The InChIKey is HZDFEVDWTDWOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4S4/c1-23-17(20)9-5-4-8-16(27-19(22)11-7-14-25-3)12-15-26-18(21)10-6-13-24-2/h16H,4-15H2,1-3H3.
What are the key properties of methyl 6,8-bis(4-methylsulfanylbutanoylsulfanyl)octanoate?
methyl 6,8-bis(4-methylsulfanylbutanoylsulfanyl)octanoate has a molecular weight of 454.75 g/mol, XLogP of 5.28, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,8-bis(4-methylsulfanylbutanoylsulfanyl)octanoate is sourced from PubChem (CID 46887350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).