methyl 13-butylsulfanyltridecanoate

C18H36O2S — CID 91736181

IUPACmethyl 13-butylsulfanyltridecanoate
SMILESCCCCSCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C18H36O2S/c1-3-4-16-21-17-14-12-10-8-6-5-7-9-11-13-15-18(19)20-2/h3-17H2,1-2H3
InChIKeyPEESSUQBIVQUEH-UHFFFAOYSA-N
MW316.55 g/mol
LogP5.98
Rot. Bonds16

About methyl 13-butylsulfanyltridecanoate

methyl 13-butylsulfanyltridecanoate (PubChem CID 91736181) has the molecular formula C18H36O2S and a molecular weight of 316.55 g/mol. Its IUPAC name is methyl 13-butylsulfanyltridecanoate.

Molecular Properties

Compound Namemethyl 13-butylsulfanyltridecanoate
PubChem CID91736181
Molecular FormulaC18H36O2S
Molecular Weight316.55 g/mol
Exact Mass316.24
IUPAC Namemethyl 13-butylsulfanyltridecanoate
SMILESCCCCSCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C18H36O2S/c1-3-4-16-21-17-14-12-10-8-6-5-7-9-11-13-15-18(19)20-2/h3-17H2,1-2H3
InChIKeyPEESSUQBIVQUEH-UHFFFAOYSA-N
XLogP5.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.55
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-butylsulfanylhexanoate
CID 158863946
methyl 9-(nonylsulfanylmethylsulfanyl)nonanoate
CID 170331817
methyl 3-octadecylsulfanylpropanoate
CID 13036424
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl 11-(2-aminoethylsulfanyl)undecanoate
CID 102429675
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355
methanol;methyl decanoate
CID 174459243

Frequently Asked Questions

What is the IUPAC name of methyl 13-butylsulfanyltridecanoate?
The IUPAC name of methyl 13-butylsulfanyltridecanoate (CID 91736181) is methyl 13-butylsulfanyltridecanoate.
What is the SMILES notation for methyl 13-butylsulfanyltridecanoate?
The canonical SMILES for methyl 13-butylsulfanyltridecanoate is CCCCSCCCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl 13-butylsulfanyltridecanoate?
The InChIKey is PEESSUQBIVQUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2S/c1-3-4-16-21-17-14-12-10-8-6-5-7-9-11-13-15-18(19)20-2/h3-17H2,1-2H3.
What are the key properties of methyl 13-butylsulfanyltridecanoate?
methyl 13-butylsulfanyltridecanoate has a molecular weight of 316.55 g/mol, XLogP of 5.98, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-butylsulfanyltridecanoate is sourced from PubChem (CID 91736181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).