(3-methyl-3-sulfanylbutyl) decanoate

C15H30O2S — CID 57329141

IUPAC(3-methyl-3-sulfanylbutyl) decanoate
SMILESCCCCCCCCCC(=O)OCCC(C)(C)S
InChIInChI=1S/C15H30O2S/c1-4-5-6-7-8-9-10-11-14(16)17-13-12-15(2,3)18/h18H,4-13H2,1-3H3
InChIKeyOYXFZHVGAWREDG-UHFFFAOYSA-N
MW274.47 g/mol
LogP4.77
Rot. Bonds11

About (3-methyl-3-sulfanylbutyl) decanoate

(3-methyl-3-sulfanylbutyl) decanoate (PubChem CID 57329141) has the molecular formula C15H30O2S and a molecular weight of 274.47 g/mol. Its IUPAC name is (3-methyl-3-sulfanylbutyl) decanoate.

Molecular Properties

Compound Name(3-methyl-3-sulfanylbutyl) decanoate
PubChem CID57329141
Molecular FormulaC15H30O2S
Molecular Weight274.47 g/mol
Exact Mass274.20
IUPAC Name(3-methyl-3-sulfanylbutyl) decanoate
SMILESCCCCCCCCCC(=O)OCCC(C)(C)S
InChIInChI=1S/C15H30O2S/c1-4-5-6-7-8-9-10-11-14(16)17-13-12-15(2,3)18/h18H,4-13H2,1-3H3
InChIKeyOYXFZHVGAWREDG-UHFFFAOYSA-N
XLogP4.77
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.47
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
decyl 6,6-dimethylheptanoate
CID 141285002
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] decanoate
CID 87579643
dinonyl decanedioate
CID 20075
7-O-hexadecyl 1-O-octyl heptanedioate
CID 91718441
docosyl docosanoate;docosyl octadecanoate
CID 175861310
dodecyl undecanoate
CID 56935973
tetradecyl hexadecanoate;tetradecyl icosanoate;tetradecyl octadecanoate;tetradecyl tetradecanoate
CID 175691785
dioctyl dodecanedioate
CID 3016341
heptadecyl hentriacontanoate
CID 168953452
octacosyl octacosanoate
CID 71369196

Frequently Asked Questions

What is the IUPAC name of (3-methyl-3-sulfanylbutyl) decanoate?
The IUPAC name of (3-methyl-3-sulfanylbutyl) decanoate (CID 57329141) is (3-methyl-3-sulfanylbutyl) decanoate.
What is the SMILES notation for (3-methyl-3-sulfanylbutyl) decanoate?
The canonical SMILES for (3-methyl-3-sulfanylbutyl) decanoate is CCCCCCCCCC(=O)OCCC(C)(C)S.
What is the InChIKey of (3-methyl-3-sulfanylbutyl) decanoate?
The InChIKey is OYXFZHVGAWREDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2S/c1-4-5-6-7-8-9-10-11-14(16)17-13-12-15(2,3)18/h18H,4-13H2,1-3H3.
What are the key properties of (3-methyl-3-sulfanylbutyl) decanoate?
(3-methyl-3-sulfanylbutyl) decanoate has a molecular weight of 274.47 g/mol, XLogP of 4.77, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3-sulfanylbutyl) decanoate is sourced from PubChem (CID 57329141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).