octyl 3-methylsulfanylpropanoate

C12H24O2S — CID 22981933

IUPACoctyl 3-methylsulfanylpropanoate
SMILESCCCCCCCCOC(=O)CCSC
InChIInChI=1S/C12H24O2S/c1-3-4-5-6-7-8-10-14-12(13)9-11-15-2/h3-11H2,1-2H3
InChIKeyBOZWOXWXYYHKBT-UHFFFAOYSA-N
MW232.39 g/mol
LogP3.64
Rot. Bonds10

About octyl 3-methylsulfanylpropanoate

octyl 3-methylsulfanylpropanoate (PubChem CID 22981933) has the molecular formula C12H24O2S and a molecular weight of 232.39 g/mol. Its IUPAC name is octyl 3-methylsulfanylpropanoate.

Molecular Properties

Compound Nameoctyl 3-methylsulfanylpropanoate
PubChem CID22981933
Molecular FormulaC12H24O2S
Molecular Weight232.39 g/mol
Exact Mass232.15
IUPAC Nameoctyl 3-methylsulfanylpropanoate
SMILESCCCCCCCCOC(=O)CCSC
InChIInChI=1S/C12H24O2S/c1-3-4-5-6-7-8-10-14-12(13)9-11-15-2/h3-11H2,1-2H3
InChIKeyBOZWOXWXYYHKBT-UHFFFAOYSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 53.64
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

octadecyl 3-methylsulfanylpropanoate
CID 22981932
hexyl 4-methylsulfanylbutanoate
CID 122657445
CID 173301944
CID 173301944
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-hexyl 10-O-octyl decanedioate
CID 91729377
decyl tridecanoate
CID 54021367
tridecyl heptacosanoate
CID 168953402
hentriacontyl icosanoate
CID 53492809
tridecyl nonadecanoate
CID 161042448
didodecyl heptanedioate
CID 91742004

Frequently Asked Questions

What is the IUPAC name of octyl 3-methylsulfanylpropanoate?
The IUPAC name of octyl 3-methylsulfanylpropanoate (CID 22981933) is octyl 3-methylsulfanylpropanoate.
What is the SMILES notation for octyl 3-methylsulfanylpropanoate?
The canonical SMILES for octyl 3-methylsulfanylpropanoate is CCCCCCCCOC(=O)CCSC.
What is the InChIKey of octyl 3-methylsulfanylpropanoate?
The InChIKey is BOZWOXWXYYHKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2S/c1-3-4-5-6-7-8-10-14-12(13)9-11-15-2/h3-11H2,1-2H3.
What are the key properties of octyl 3-methylsulfanylpropanoate?
octyl 3-methylsulfanylpropanoate has a molecular weight of 232.39 g/mol, XLogP of 3.64, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-methylsulfanylpropanoate is sourced from PubChem (CID 22981933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).