dodecyl 3-sulfanylpentanoate

C17H34O2S — CID 57122382

IUPACdodecyl 3-sulfanylpentanoate
SMILESCCCCCCCCCCCCOC(=O)CC(S)CC
InChIInChI=1S/C17H34O2S/c1-3-5-6-7-8-9-10-11-12-13-14-19-17(18)15-16(20)4-2/h16,20H,3-15H2,1-2H3
InChIKeyJEVZBIGPHZPBKH-UHFFFAOYSA-N
MW302.52 g/mol
LogP5.55
Rot. Bonds14

About dodecyl 3-sulfanylpentanoate

dodecyl 3-sulfanylpentanoate (PubChem CID 57122382) has the molecular formula C17H34O2S and a molecular weight of 302.52 g/mol. Its IUPAC name is dodecyl 3-sulfanylpentanoate.

Molecular Properties

Compound Namedodecyl 3-sulfanylpentanoate
PubChem CID57122382
Molecular FormulaC17H34O2S
Molecular Weight302.52 g/mol
Exact Mass302.23
IUPAC Namedodecyl 3-sulfanylpentanoate
SMILESCCCCCCCCCCCCOC(=O)CC(S)CC
InChIInChI=1S/C17H34O2S/c1-3-5-6-7-8-9-10-11-12-13-14-19-17(18)15-16(20)4-2/h16,20H,3-15H2,1-2H3
InChIKeyJEVZBIGPHZPBKH-UHFFFAOYSA-N
XLogP5.55
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.52
LogP ≤ 55.55
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

tridecyl 3,3-bis(sulfanyl)propanoate
CID 123399536
nonyl 3-methylbutanoate
CID 5463914
dihexyl 2-ethylbutanedioate
CID 138539583
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
dodecyl 3-hydroxybutanoate
CID 18955122
triacontyl 2-sulfanylacetate
CID 54050148
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
nonyl 4-hydroxy-3-methylpentanoate
CID 19013949
4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215
hexyl 2-sulfanylbutanoate;silver
CID 87502481

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-sulfanylpentanoate?
The IUPAC name of dodecyl 3-sulfanylpentanoate (CID 57122382) is dodecyl 3-sulfanylpentanoate.
What is the SMILES notation for dodecyl 3-sulfanylpentanoate?
The canonical SMILES for dodecyl 3-sulfanylpentanoate is CCCCCCCCCCCCOC(=O)CC(S)CC.
What is the InChIKey of dodecyl 3-sulfanylpentanoate?
The InChIKey is JEVZBIGPHZPBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2S/c1-3-5-6-7-8-9-10-11-12-13-14-19-17(18)15-16(20)4-2/h16,20H,3-15H2,1-2H3.
What are the key properties of dodecyl 3-sulfanylpentanoate?
dodecyl 3-sulfanylpentanoate has a molecular weight of 302.52 g/mol, XLogP of 5.55, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-sulfanylpentanoate is sourced from PubChem (CID 57122382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).