ethyl 3-octylsulfanylbutanoate

C14H28O2S — CID 101473802

IUPACethyl 3-octylsulfanylbutanoate
SMILESCCCCCCCCSC(C)CC(=O)OCC
InChIInChI=1S/C14H28O2S/c1-4-6-7-8-9-10-11-17-13(3)12-14(15)16-5-2/h13H,4-12H2,1-3H3
InChIKeyMTWYUXFDIZALKN-UHFFFAOYSA-N
MW260.44 g/mol
LogP4.42
Rot. Bonds11

About ethyl 3-octylsulfanylbutanoate

ethyl 3-octylsulfanylbutanoate (PubChem CID 101473802) has the molecular formula C14H28O2S and a molecular weight of 260.44 g/mol. Its IUPAC name is ethyl 3-octylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 3-octylsulfanylbutanoate
PubChem CID101473802
Molecular FormulaC14H28O2S
Molecular Weight260.44 g/mol
Exact Mass260.18
IUPAC Nameethyl 3-octylsulfanylbutanoate
SMILESCCCCCCCCSC(C)CC(=O)OCC
InChIInChI=1S/C14H28O2S/c1-4-6-7-8-9-10-11-17-13(3)12-14(15)16-5-2/h13H,4-12H2,1-3H3
InChIKeyMTWYUXFDIZALKN-UHFFFAOYSA-N
XLogP4.42
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 ≤ 54.42
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 ethyl 3-octylsulfanylbutanoate?
The IUPAC name of ethyl 3-octylsulfanylbutanoate (CID 101473802) is ethyl 3-octylsulfanylbutanoate.
What is the SMILES notation for ethyl 3-octylsulfanylbutanoate?
The canonical SMILES for ethyl 3-octylsulfanylbutanoate is CCCCCCCCSC(C)CC(=O)OCC.
What is the InChIKey of ethyl 3-octylsulfanylbutanoate?
The InChIKey is MTWYUXFDIZALKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2S/c1-4-6-7-8-9-10-11-17-13(3)12-14(15)16-5-2/h13H,4-12H2,1-3H3.
What are the key properties of ethyl 3-octylsulfanylbutanoate?
ethyl 3-octylsulfanylbutanoate has a molecular weight of 260.44 g/mol, XLogP of 4.42, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-octylsulfanylbutanoate is sourced from PubChem (CID 101473802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).