3-sulfanylhexyl pentanoate

C11H22O2S — CID 546093

IUPAC3-sulfanylhexyl pentanoate
SMILESCCCCC(=O)OCCC(S)CCC
InChIInChI=1S/C11H22O2S/c1-3-5-7-11(12)13-9-8-10(14)6-4-2/h10,14H,3-9H2,1-2H3
InChIKeyVMHWVDZUYLYJAJ-UHFFFAOYSA-N
MW218.36 g/mol
LogP3.21
Rot. Bonds8

About 3-sulfanylhexyl pentanoate

3-sulfanylhexyl pentanoate (PubChem CID 546093) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is 3-sulfanylhexyl pentanoate.

Molecular Properties

Compound Name3-sulfanylhexyl pentanoate
PubChem CID546093
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Name3-sulfanylhexyl pentanoate
SMILESCCCCC(=O)OCCC(S)CCC
InChIInChI=1S/C11H22O2S/c1-3-5-7-11(12)13-9-8-10(14)6-4-2/h10,14H,3-9H2,1-2H3
InChIKeyVMHWVDZUYLYJAJ-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': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-sulfanylhexyl pentanoate?
The IUPAC name of 3-sulfanylhexyl pentanoate (CID 546093) is 3-sulfanylhexyl pentanoate.
What is the SMILES notation for 3-sulfanylhexyl pentanoate?
The canonical SMILES for 3-sulfanylhexyl pentanoate is CCCCC(=O)OCCC(S)CCC.
What is the InChIKey of 3-sulfanylhexyl pentanoate?
The InChIKey is VMHWVDZUYLYJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S/c1-3-5-7-11(12)13-9-8-10(14)6-4-2/h10,14H,3-9H2,1-2H3.
What are the key properties of 3-sulfanylhexyl pentanoate?
3-sulfanylhexyl pentanoate 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 3-sulfanylhexyl pentanoate is sourced from PubChem (CID 546093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).