5-sulfanylpentyl heptanoate

C12H24O2S — CID 18962173

IUPAC5-sulfanylpentyl heptanoate
SMILESCCCCCCC(=O)OCCCCCS
InChIInChI=1S/C12H24O2S/c1-2-3-4-6-9-12(13)14-10-7-5-8-11-15/h15H,2-11H2,1H3
InChIKeyFFXRLVUPQHGNBH-UHFFFAOYSA-N
MW232.39 g/mol
LogP3.60
Rot. Bonds10

About 5-sulfanylpentyl heptanoate

5-sulfanylpentyl heptanoate (PubChem CID 18962173) has the molecular formula C12H24O2S and a molecular weight of 232.39 g/mol. Its IUPAC name is 5-sulfanylpentyl heptanoate.

Molecular Properties

Compound Name5-sulfanylpentyl heptanoate
PubChem CID18962173
Molecular FormulaC12H24O2S
Molecular Weight232.39 g/mol
Exact Mass232.15
IUPAC Name5-sulfanylpentyl heptanoate
SMILESCCCCCCC(=O)OCCCCCS
InChIInChI=1S/C12H24O2S/c1-2-3-4-6-9-12(13)14-10-7-5-8-11-15/h15H,2-11H2,1H3
InChIKeyFFXRLVUPQHGNBH-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 53.60
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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Frequently Asked Questions

What is the IUPAC name of 5-sulfanylpentyl heptanoate?
The IUPAC name of 5-sulfanylpentyl heptanoate (CID 18962173) is 5-sulfanylpentyl heptanoate.
What is the SMILES notation for 5-sulfanylpentyl heptanoate?
The canonical SMILES for 5-sulfanylpentyl heptanoate is CCCCCCC(=O)OCCCCCS.
What is the InChIKey of 5-sulfanylpentyl heptanoate?
The InChIKey is FFXRLVUPQHGNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2S/c1-2-3-4-6-9-12(13)14-10-7-5-8-11-15/h15H,2-11H2,1H3.
What are the key properties of 5-sulfanylpentyl heptanoate?
5-sulfanylpentyl heptanoate has a molecular weight of 232.39 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfanylpentyl heptanoate is sourced from PubChem (CID 18962173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).