hexyl 3-sulfanylpentanoate

C11H22O2S — CID 20548662

IUPAChexyl 3-sulfanylpentanoate
SMILESCCCCCCOC(=O)CC(S)CC
InChIInChI=1S/C11H22O2S/c1-3-5-6-7-8-13-11(12)9-10(14)4-2/h10,14H,3-9H2,1-2H3
InChIKeyFKYJQDCTDILXJU-UHFFFAOYSA-N
MW218.36 g/mol
LogP3.21
Rot. Bonds8

About hexyl 3-sulfanylpentanoate

hexyl 3-sulfanylpentanoate (PubChem CID 20548662) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is hexyl 3-sulfanylpentanoate.

Molecular Properties

Compound Namehexyl 3-sulfanylpentanoate
PubChem CID20548662
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Namehexyl 3-sulfanylpentanoate
SMILESCCCCCCOC(=O)CC(S)CC
InChIInChI=1S/C11H22O2S/c1-3-5-6-7-8-13-11(12)9-10(14)4-2/h10,14H,3-9H2,1-2H3
InChIKeyFKYJQDCTDILXJU-UHFFFAOYSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 53.21
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 hexyl 3-sulfanylpentanoate?
The IUPAC name of hexyl 3-sulfanylpentanoate (CID 20548662) is hexyl 3-sulfanylpentanoate.
What is the SMILES notation for hexyl 3-sulfanylpentanoate?
The canonical SMILES for hexyl 3-sulfanylpentanoate is CCCCCCOC(=O)CC(S)CC.
What is the InChIKey of hexyl 3-sulfanylpentanoate?
The InChIKey is FKYJQDCTDILXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S/c1-3-5-6-7-8-13-11(12)9-10(14)4-2/h10,14H,3-9H2,1-2H3.
What are the key properties of hexyl 3-sulfanylpentanoate?
hexyl 3-sulfanylpentanoate has a molecular weight of 218.36 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-sulfanylpentanoate is sourced from PubChem (CID 20548662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).