3-methylsulfanylpropyl 4-ethyloctanoate

C14H28O2S — CID 91575014

IUPAC3-methylsulfanylpropyl 4-ethyloctanoate
SMILESCCCCC(CC)CCC(=O)OCCCSC
InChIInChI=1S/C14H28O2S/c1-4-6-8-13(5-2)9-10-14(15)16-11-7-12-17-3/h13H,4-12H2,1-3H3
InChIKeyFNCYWXDLDPQRFK-UHFFFAOYSA-N
MW260.44 g/mol
LogP4.28
Rot. Bonds11

About 3-methylsulfanylpropyl 4-ethyloctanoate

3-methylsulfanylpropyl 4-ethyloctanoate (PubChem CID 91575014) has the molecular formula C14H28O2S and a molecular weight of 260.44 g/mol. Its IUPAC name is 3-methylsulfanylpropyl 4-ethyloctanoate.

Molecular Properties

Compound Name3-methylsulfanylpropyl 4-ethyloctanoate
PubChem CID91575014
Molecular FormulaC14H28O2S
Molecular Weight260.44 g/mol
Exact Mass260.18
IUPAC Name3-methylsulfanylpropyl 4-ethyloctanoate
SMILESCCCCC(CC)CCC(=O)OCCCSC
InChIInChI=1S/C14H28O2S/c1-4-6-8-13(5-2)9-10-14(15)16-11-7-12-17-3/h13H,4-12H2,1-3H3
InChIKeyFNCYWXDLDPQRFK-UHFFFAOYSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.44
LogP ≤ 54.28
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-methylsulfanylpropyl 4-ethyloctanoate?
The IUPAC name of 3-methylsulfanylpropyl 4-ethyloctanoate (CID 91575014) is 3-methylsulfanylpropyl 4-ethyloctanoate.
What is the SMILES notation for 3-methylsulfanylpropyl 4-ethyloctanoate?
The canonical SMILES for 3-methylsulfanylpropyl 4-ethyloctanoate is CCCCC(CC)CCC(=O)OCCCSC.
What is the InChIKey of 3-methylsulfanylpropyl 4-ethyloctanoate?
The InChIKey is FNCYWXDLDPQRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2S/c1-4-6-8-13(5-2)9-10-14(15)16-11-7-12-17-3/h13H,4-12H2,1-3H3.
What are the key properties of 3-methylsulfanylpropyl 4-ethyloctanoate?
3-methylsulfanylpropyl 4-ethyloctanoate has a molecular weight of 260.44 g/mol, XLogP of 4.28, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylpropyl 4-ethyloctanoate is sourced from PubChem (CID 91575014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).