octyl 2-hydroxy-2-methylsulfanylbutanoate

C13H26O3S — CID 172774817

IUPACoctyl 2-hydroxy-2-methylsulfanylbutanoate
SMILESCCCCCCCCOC(=O)C(O)(CC)SC
InChIInChI=1S/C13H26O3S/c1-4-6-7-8-9-10-11-16-12(14)13(15,5-2)17-3/h15H,4-11H2,1-3H3
InChIKeyNLDVGKGLJNTOJG-UHFFFAOYSA-N
MW262.41 g/mol
LogP3.35
Rot. Bonds10

About octyl 2-hydroxy-2-methylsulfanylbutanoate

octyl 2-hydroxy-2-methylsulfanylbutanoate (PubChem CID 172774817) has the molecular formula C13H26O3S and a molecular weight of 262.41 g/mol. Its IUPAC name is octyl 2-hydroxy-2-methylsulfanylbutanoate.

Molecular Properties

Compound Nameoctyl 2-hydroxy-2-methylsulfanylbutanoate
PubChem CID172774817
Molecular FormulaC13H26O3S
Molecular Weight262.41 g/mol
Exact Mass262.16
IUPAC Nameoctyl 2-hydroxy-2-methylsulfanylbutanoate
SMILESCCCCCCCCOC(=O)C(O)(CC)SC
InChIInChI=1S/C13H26O3S/c1-4-6-7-8-9-10-11-16-12(14)13(15,5-2)17-3/h15H,4-11H2,1-3H3
InChIKeyNLDVGKGLJNTOJG-UHFFFAOYSA-N
XLogP3.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

pentyl 2-hydroxy-2-methylsulfanylbutanoate
CID 172855788
hexyl 2,2-difluoro-2-methylsulfanylacetate
CID 12070549
dioctyl 2,2-diethylpropanedioate
CID 22468237
1-O-decyl 3-O-octyl 2,2-diethylpropanedioate
CID 91707351
1-O-pentadecyl 3-O-undecyl 2,2-diethylpropanedioate
CID 91707362
1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate
CID 91706134
1-O-dodecyl 3-O-nonyl 2,2-diethylpropanedioate
CID 91707327
tridecyl 2,2-dimethylbutanoate
CID 59651442
hexyl 2-ethyl-2-hydroxyoctadecanoate
CID 87284939
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605

Frequently Asked Questions

What is the IUPAC name of octyl 2-hydroxy-2-methylsulfanylbutanoate?
The IUPAC name of octyl 2-hydroxy-2-methylsulfanylbutanoate (CID 172774817) is octyl 2-hydroxy-2-methylsulfanylbutanoate.
What is the SMILES notation for octyl 2-hydroxy-2-methylsulfanylbutanoate?
The canonical SMILES for octyl 2-hydroxy-2-methylsulfanylbutanoate is CCCCCCCCOC(=O)C(O)(CC)SC.
What is the InChIKey of octyl 2-hydroxy-2-methylsulfanylbutanoate?
The InChIKey is NLDVGKGLJNTOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3S/c1-4-6-7-8-9-10-11-16-12(14)13(15,5-2)17-3/h15H,4-11H2,1-3H3.
What are the key properties of octyl 2-hydroxy-2-methylsulfanylbutanoate?
octyl 2-hydroxy-2-methylsulfanylbutanoate has a molecular weight of 262.41 g/mol, XLogP of 3.35, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-hydroxy-2-methylsulfanylbutanoate is sourced from PubChem (CID 172774817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).