methyl 17-methyl-6,7-bis(methylsulfanyl)octadecanoate

C22H44O2S2 — CID 10916493

IUPACmethyl 17-methyl-6,7-bis(methylsulfanyl)octadecanoate
SMILESCOC(=O)CCCCC(SC)C(CCCCCCCCCC(C)C)SC
InChIInChI=1S/C22H44O2S2/c1-19(2)15-11-9-7-6-8-10-12-16-20(25-4)21(26-5)17-13-14-18-22(23)24-3/h19-21H,6-18H2,1-5H3
InChIKeyYTNXIEIJKFRBKJ-UHFFFAOYSA-N
MW404.73 g/mol
LogP7.35
Rot. Bonds18

About methyl 17-methyl-6,7-bis(methylsulfanyl)octadecanoate

methyl 17-methyl-6,7-bis(methylsulfanyl)octadecanoate (PubChem CID 10916493) has the molecular formula C22H44O2S2 and a molecular weight of 404.73 g/mol. Its IUPAC name is methyl 17-methyl-6,7-bis(methylsulfanyl)octadecanoate.

Molecular Properties

Compound Namemethyl 17-methyl-6,7-bis(methylsulfanyl)octadecanoate
PubChem CID10916493
Molecular FormulaC22H44O2S2
Molecular Weight404.73 g/mol
Exact Mass404.28
IUPAC Namemethyl 17-methyl-6,7-bis(methylsulfanyl)octadecanoate
SMILESCOC(=O)CCCCC(SC)C(CCCCCCCCCC(C)C)SC
InChIInChI=1S/C22H44O2S2/c1-19(2)15-11-9-7-6-8-10-12-16-20(25-4)21(26-5)17-13-14-18-22(23)24-3/h19-21H,6-18H2,1-5H3
InChIKeyYTNXIEIJKFRBKJ-UHFFFAOYSA-N
XLogP7.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.73
LogP ≤ 57.35
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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Related Compounds

Methyl 6,8-bis(4-methylsulfanylbutanoylsulfanyl)octanoate
CID 46887350
9,10-Bis(methylthio)octadecanoic acid, methyl ester
CID 612462
Methyl 9-thia-octadecanoate
CID 4283518
Methyl 1,5-dithiaspiro[5.11]heptadecane-7-carboxylate
CID 380708
9,10-Di(methylthio)hexadecanoic acid, methyl ester
CID 612361
Pentacosanoic acid, 17,18-bis(methylthio)-, methyl ester
CID 630112
Methyl 11,12-di(methylthio)octadecanoate
CID 14029815
Methyl 10-thia-octadecanoate
CID 15544279
3-Methylsulfanylpropyl 4-ethyloctanoate
CID 91575014
Methyl 11-methyl-12,13-bis(methylthio)octadecanoate
CID 129725740
8-Methyl-2-(6-methylheptyl)-2-(6-methylheptylsulfanyl)nonanoic acid
CID 20479959
Monooctylzinn-triisooctylthioglykolat
CID 129629112

Frequently Asked Questions

What is the IUPAC name of methyl 17-methyl-6,7-bis(methylsulfanyl)octadecanoate?
The IUPAC name of methyl 17-methyl-6,7-bis(methylsulfanyl)octadecanoate (CID 10916493) is methyl 17-methyl-6,7-bis(methylsulfanyl)octadecanoate.
What is the SMILES notation for methyl 17-methyl-6,7-bis(methylsulfanyl)octadecanoate?
The canonical SMILES for methyl 17-methyl-6,7-bis(methylsulfanyl)octadecanoate is COC(=O)CCCCC(SC)C(CCCCCCCCCC(C)C)SC.
What is the InChIKey of methyl 17-methyl-6,7-bis(methylsulfanyl)octadecanoate?
The InChIKey is YTNXIEIJKFRBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2S2/c1-19(2)15-11-9-7-6-8-10-12-16-20(25-4)21(26-5)17-13-14-18-22(23)24-3/h19-21H,6-18H2,1-5H3.
What are the key properties of methyl 17-methyl-6,7-bis(methylsulfanyl)octadecanoate?
methyl 17-methyl-6,7-bis(methylsulfanyl)octadecanoate has a molecular weight of 404.73 g/mol, XLogP of 7.35, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 17-methyl-6,7-bis(methylsulfanyl)octadecanoate is sourced from PubChem (CID 10916493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).