methyl 11-methylsulfanyl-9-oxo-6-sulfanylundecanoate

C13H24O3S2 — CID 23298472

IUPACmethyl 11-methylsulfanyl-9-oxo-6-sulfanylundecanoate
SMILESCOC(=O)CCCCC(S)CCC(=O)CCSC
InChIInChI=1S/C13H24O3S2/c1-16-13(15)6-4-3-5-12(17)8-7-11(14)9-10-18-2/h12,17H,3-10H2,1-2H3
InChIKeyUJKWMDNANBEICP-UHFFFAOYSA-N
MW292.47 g/mol
LogP3.12
Rot. Bonds11

About methyl 11-methylsulfanyl-9-oxo-6-sulfanylundecanoate

methyl 11-methylsulfanyl-9-oxo-6-sulfanylundecanoate (PubChem CID 23298472) has the molecular formula C13H24O3S2 and a molecular weight of 292.47 g/mol. Its IUPAC name is methyl 11-methylsulfanyl-9-oxo-6-sulfanylundecanoate.

Molecular Properties

Compound Namemethyl 11-methylsulfanyl-9-oxo-6-sulfanylundecanoate
PubChem CID23298472
Molecular FormulaC13H24O3S2
Molecular Weight292.47 g/mol
Exact Mass292.12
IUPAC Namemethyl 11-methylsulfanyl-9-oxo-6-sulfanylundecanoate
SMILESCOC(=O)CCCCC(S)CCC(=O)CCSC
InChIInChI=1S/C13H24O3S2/c1-16-13(15)6-4-3-5-12(17)8-7-11(14)9-10-18-2/h12,17H,3-10H2,1-2H3
InChIKeyUJKWMDNANBEICP-UHFFFAOYSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 9,12-bis(sulfanyl)octadecanoate
CID 170848337
dimethyl 9-oxooctadecanedioate
CID 544455
methyl 7-chloro-4-sulfanylheptanoate
CID 141060671
methyl 11,11-difluoroundecanoate
CID 121008047
methyl 6-oxoundecanoate
CID 12920411
methyl 20-bromoicosanoate
CID 155895697
methyl 7-oxoicosanoate
CID 86186885
methyl 15-hydroxy-12-oxopentadecanoate
CID 18183464
1-methylsulfanyltridecan-3-one
CID 105091587
methyl 18,18-dihydroxyoctadecanoate
CID 151355235
methyl 8-oxotridecanoate
CID 14454473
methyl 6-oxoicosanoate
CID 57100590

Frequently Asked Questions

What is the IUPAC name of methyl 11-methylsulfanyl-9-oxo-6-sulfanylundecanoate?
The IUPAC name of methyl 11-methylsulfanyl-9-oxo-6-sulfanylundecanoate (CID 23298472) is methyl 11-methylsulfanyl-9-oxo-6-sulfanylundecanoate.
What is the SMILES notation for methyl 11-methylsulfanyl-9-oxo-6-sulfanylundecanoate?
The canonical SMILES for methyl 11-methylsulfanyl-9-oxo-6-sulfanylundecanoate is COC(=O)CCCCC(S)CCC(=O)CCSC.
What is the InChIKey of methyl 11-methylsulfanyl-9-oxo-6-sulfanylundecanoate?
The InChIKey is UJKWMDNANBEICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S2/c1-16-13(15)6-4-3-5-12(17)8-7-11(14)9-10-18-2/h12,17H,3-10H2,1-2H3.
What are the key properties of methyl 11-methylsulfanyl-9-oxo-6-sulfanylundecanoate?
methyl 11-methylsulfanyl-9-oxo-6-sulfanylundecanoate has a molecular weight of 292.47 g/mol, XLogP of 3.12, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-methylsulfanyl-9-oxo-6-sulfanylundecanoate is sourced from PubChem (CID 23298472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).