methyl 17,18-bis(methylsulfanyl)pentacosanoate

C28H56O2S2 — CID 630112

IUPACmethyl 17,18-bis(methylsulfanyl)pentacosanoate
SMILESCCCCCCCC(SC)C(CCCCCCCCCCCCCCCC(=O)OC)SC
InChIInChI=1S/C28H56O2S2/c1-5-6-7-17-20-23-26(31-3)27(32-4)24-21-18-15-13-11-9-8-10-12-14-16-19-22-25-28(29)30-2/h26-27H,5-25H2,1-4H3
InChIKeyGKLFNMAVQBTSPE-UHFFFAOYSA-N
MW488.89 g/mol
LogP9.83
Rot. Bonds25

About methyl 17,18-bis(methylsulfanyl)pentacosanoate

methyl 17,18-bis(methylsulfanyl)pentacosanoate (PubChem CID 630112) has the molecular formula C28H56O2S2 and a molecular weight of 488.89 g/mol. Its IUPAC name is methyl 17,18-bis(methylsulfanyl)pentacosanoate.

Molecular Properties

Compound Namemethyl 17,18-bis(methylsulfanyl)pentacosanoate
PubChem CID630112
Molecular FormulaC28H56O2S2
Molecular Weight488.89 g/mol
Exact Mass488.37
IUPAC Namemethyl 17,18-bis(methylsulfanyl)pentacosanoate
SMILESCCCCCCCC(SC)C(CCCCCCCCCCCCCCCC(=O)OC)SC
InChIInChI=1S/C28H56O2S2/c1-5-6-7-17-20-23-26(31-3)27(32-4)24-21-18-15-13-11-9-8-10-12-14-16-19-22-25-28(29)30-2/h26-27H,5-25H2,1-4H3
InChIKeyGKLFNMAVQBTSPE-UHFFFAOYSA-N
XLogP9.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.89
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 17,18-bis(methylsulfanyl)pentacosanoate?
The IUPAC name of methyl 17,18-bis(methylsulfanyl)pentacosanoate (CID 630112) is methyl 17,18-bis(methylsulfanyl)pentacosanoate.
What is the SMILES notation for methyl 17,18-bis(methylsulfanyl)pentacosanoate?
The canonical SMILES for methyl 17,18-bis(methylsulfanyl)pentacosanoate is CCCCCCCC(SC)C(CCCCCCCCCCCCCCCC(=O)OC)SC.
What is the InChIKey of methyl 17,18-bis(methylsulfanyl)pentacosanoate?
The InChIKey is GKLFNMAVQBTSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O2S2/c1-5-6-7-17-20-23-26(31-3)27(32-4)24-21-18-15-13-11-9-8-10-12-14-16-19-22-25-28(29)30-2/h26-27H,5-25H2,1-4H3.
What are the key properties of methyl 17,18-bis(methylsulfanyl)pentacosanoate?
methyl 17,18-bis(methylsulfanyl)pentacosanoate has a molecular weight of 488.89 g/mol, XLogP of 9.83, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 17,18-bis(methylsulfanyl)pentacosanoate is sourced from PubChem (CID 630112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).