3-sulfanylhexyl hexanoate

C12H24O2S — CID 536987

IUPAC3-sulfanylhexyl hexanoate
SMILESCCCCCC(=O)OCCC(S)CCC
InChIInChI=1S/C12H24O2S/c1-3-5-6-8-12(13)14-10-9-11(15)7-4-2/h11,15H,3-10H2,1-2H3
InChIKeyKVXKOWZLYWBURN-UHFFFAOYSA-N
MW232.39 g/mol
LogP3.60
Rot. Bonds9

About 3-sulfanylhexyl hexanoate

3-sulfanylhexyl hexanoate (PubChem CID 536987) has the molecular formula C12H24O2S and a molecular weight of 232.39 g/mol. Its IUPAC name is 3-sulfanylhexyl hexanoate.

Molecular Properties

Compound Name3-sulfanylhexyl hexanoate
PubChem CID536987
Molecular FormulaC12H24O2S
Molecular Weight232.39 g/mol
Exact Mass232.15
IUPAC Name3-sulfanylhexyl hexanoate
SMILESCCCCCC(=O)OCCC(S)CCC
InChIInChI=1S/C12H24O2S/c1-3-5-6-8-12(13)14-10-9-11(15)7-4-2/h11,15H,3-10H2,1-2H3
InChIKeyKVXKOWZLYWBURN-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
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 3-sulfanylhexyl hexanoate?
The IUPAC name of 3-sulfanylhexyl hexanoate (CID 536987) is 3-sulfanylhexyl hexanoate.
What is the SMILES notation for 3-sulfanylhexyl hexanoate?
The canonical SMILES for 3-sulfanylhexyl hexanoate is CCCCCC(=O)OCCC(S)CCC.
What is the InChIKey of 3-sulfanylhexyl hexanoate?
The InChIKey is KVXKOWZLYWBURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2S/c1-3-5-6-8-12(13)14-10-9-11(15)7-4-2/h11,15H,3-10H2,1-2H3.
What are the key properties of 3-sulfanylhexyl hexanoate?
3-sulfanylhexyl hexanoate has a molecular weight of 232.39 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylhexyl hexanoate is sourced from PubChem (CID 536987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).