3-methylsulfanylhexyl hexanoate

C13H26O2S — CID 543585

IUPAC3-methylsulfanylhexyl hexanoate
SMILESCCCCCC(=O)OCCC(CCC)SC
InChIInChI=1S/C13H26O2S/c1-4-6-7-9-13(14)15-11-10-12(16-3)8-5-2/h12H,4-11H2,1-3H3
InChIKeyYCHLQQVZMIQEAC-UHFFFAOYSA-N
MW246.42 g/mol
LogP4.03
Rot. Bonds10

About 3-methylsulfanylhexyl hexanoate

3-methylsulfanylhexyl hexanoate (PubChem CID 543585) has the molecular formula C13H26O2S and a molecular weight of 246.42 g/mol. Its IUPAC name is 3-methylsulfanylhexyl hexanoate.

Molecular Properties

Compound Name3-methylsulfanylhexyl hexanoate
PubChem CID543585
Molecular FormulaC13H26O2S
Molecular Weight246.42 g/mol
Exact Mass246.17
IUPAC Name3-methylsulfanylhexyl hexanoate
SMILESCCCCCC(=O)OCCC(CCC)SC
InChIInChI=1S/C13H26O2S/c1-4-6-7-9-13(14)15-11-10-12(16-3)8-5-2/h12H,4-11H2,1-3H3
InChIKeyYCHLQQVZMIQEAC-UHFFFAOYSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylhexyl hexanoate?
The IUPAC name of 3-methylsulfanylhexyl hexanoate (CID 543585) is 3-methylsulfanylhexyl hexanoate.
What is the SMILES notation for 3-methylsulfanylhexyl hexanoate?
The canonical SMILES for 3-methylsulfanylhexyl hexanoate is CCCCCC(=O)OCCC(CCC)SC.
What is the InChIKey of 3-methylsulfanylhexyl hexanoate?
The InChIKey is YCHLQQVZMIQEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2S/c1-4-6-7-9-13(14)15-11-10-12(16-3)8-5-2/h12H,4-11H2,1-3H3.
What are the key properties of 3-methylsulfanylhexyl hexanoate?
3-methylsulfanylhexyl hexanoate has a molecular weight of 246.42 g/mol, XLogP of 4.03, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylhexyl hexanoate is sourced from PubChem (CID 543585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).