octyl 2-methylsulfanylbutanoate

C13H26O2S — CID 121365642

IUPACoctyl 2-methylsulfanylbutanoate
SMILESCCCCCCCCOC(=O)C(CC)SC
InChIInChI=1S/C13H26O2S/c1-4-6-7-8-9-10-11-15-13(14)12(5-2)16-3/h12H,4-11H2,1-3H3
InChIKeyNRDJOQXTSFOWFQ-UHFFFAOYSA-N
MW246.42 g/mol
LogP4.03
Rot. Bonds10

About octyl 2-methylsulfanylbutanoate

octyl 2-methylsulfanylbutanoate (PubChem CID 121365642) has the molecular formula C13H26O2S and a molecular weight of 246.42 g/mol. Its IUPAC name is octyl 2-methylsulfanylbutanoate.

Molecular Properties

Compound Nameoctyl 2-methylsulfanylbutanoate
PubChem CID121365642
Molecular FormulaC13H26O2S
Molecular Weight246.42 g/mol
Exact Mass246.17
IUPAC Nameoctyl 2-methylsulfanylbutanoate
SMILESCCCCCCCCOC(=O)C(CC)SC
InChIInChI=1S/C13H26O2S/c1-4-6-7-8-9-10-11-15-13(14)12(5-2)16-3/h12H,4-11H2,1-3H3
InChIKeyNRDJOQXTSFOWFQ-UHFFFAOYSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 54.03
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

heptadecyl 2-(1-heptadecoxy-1-oxobutan-2-yl)sulfanylbutanoate
CID 155386637
nonyl 2-(1-nonoxy-1-oxobutan-2-yl)sulfanylbutanoate
CID 155386624
tridecyl 2-(1-oxo-1-tridecoxypentan-2-yl)sulfanylpentanoate
CID 134207786
nonadecyl 2-ethylbutanoate
CID 91709791
icosyl 2-ethylbutanoate
CID 91709792
undecyl 2,2-dibromoacetate
CID 71430039
octyl 2,2-dibromoacetate
CID 13035529
decyl 2-aminobutanoate
CID 5124907
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
azane;dioctyl carbonate
CID 174626203
heptyl 2-bromobutanoate
CID 527510

Frequently Asked Questions

What is the IUPAC name of octyl 2-methylsulfanylbutanoate?
The IUPAC name of octyl 2-methylsulfanylbutanoate (CID 121365642) is octyl 2-methylsulfanylbutanoate.
What is the SMILES notation for octyl 2-methylsulfanylbutanoate?
The canonical SMILES for octyl 2-methylsulfanylbutanoate is CCCCCCCCOC(=O)C(CC)SC.
What is the InChIKey of octyl 2-methylsulfanylbutanoate?
The InChIKey is NRDJOQXTSFOWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2S/c1-4-6-7-8-9-10-11-15-13(14)12(5-2)16-3/h12H,4-11H2,1-3H3.
What are the key properties of octyl 2-methylsulfanylbutanoate?
octyl 2-methylsulfanylbutanoate has a molecular weight of 246.42 g/mol, XLogP of 4.03, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-methylsulfanylbutanoate is sourced from PubChem (CID 121365642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).