methyl 3-octadecylsulfanylpropanoate

C22H44O2S — CID 13036424

IUPACmethyl 3-octadecylsulfanylpropanoate
SMILESCCCCCCCCCCCCCCCCCCSCCC(=O)OC
InChIInChI=1S/C22H44O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-21-19-22(23)24-2/h3-21H2,1-2H3
InChIKeyGKPIBKPWYHSAPO-UHFFFAOYSA-N
MW372.66 g/mol
LogP7.54
Rot. Bonds20

About methyl 3-octadecylsulfanylpropanoate

methyl 3-octadecylsulfanylpropanoate (PubChem CID 13036424) has the molecular formula C22H44O2S and a molecular weight of 372.66 g/mol. Its IUPAC name is methyl 3-octadecylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-octadecylsulfanylpropanoate
PubChem CID13036424
Molecular FormulaC22H44O2S
Molecular Weight372.66 g/mol
Exact Mass372.31
IUPAC Namemethyl 3-octadecylsulfanylpropanoate
SMILESCCCCCCCCCCCCCCCCCCSCCC(=O)OC
InChIInChI=1S/C22H44O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-21-19-22(23)24-2/h3-21H2,1-2H3
InChIKeyGKPIBKPWYHSAPO-UHFFFAOYSA-N
XLogP7.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.66
LogP ≤ 57.54
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 13-butylsulfanyltridecanoate
CID 91736181
methyl 6-butylsulfanylhexanoate
CID 158863946
methyl 9-(nonylsulfanylmethylsulfanyl)nonanoate
CID 170331817
methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate
CID 43617617
methyl 2-hexylsulfanylacetate
CID 12820437
methyl 3-(3-hydroxydodecylsulfanyl)propanoate
CID 156806439
butyl 3-decylsulfanylpropanoate
CID 170856947
1-(3-octadecylsulfanylpropanoyloxy)ethyl 3-octadecylsulfanylpropanoate
CID 173281371
methyl tetradecanoate
CID 89052795
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883

Frequently Asked Questions

What is the IUPAC name of methyl 3-octadecylsulfanylpropanoate?
The IUPAC name of methyl 3-octadecylsulfanylpropanoate (CID 13036424) is methyl 3-octadecylsulfanylpropanoate.
What is the SMILES notation for methyl 3-octadecylsulfanylpropanoate?
The canonical SMILES for methyl 3-octadecylsulfanylpropanoate is CCCCCCCCCCCCCCCCCCSCCC(=O)OC.
What is the InChIKey of methyl 3-octadecylsulfanylpropanoate?
The InChIKey is GKPIBKPWYHSAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-21-19-22(23)24-2/h3-21H2,1-2H3.
What are the key properties of methyl 3-octadecylsulfanylpropanoate?
methyl 3-octadecylsulfanylpropanoate has a molecular weight of 372.66 g/mol, XLogP of 7.54, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-octadecylsulfanylpropanoate is sourced from PubChem (CID 13036424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).