propyl 3-methylsulfanylpropanoate

C7H14O2S — CID 20588112

IUPACpropyl 3-methylsulfanylpropanoate
SMILESCCCOC(=O)CCSC
InChIInChI=1S/C7H14O2S/c1-3-5-9-7(8)4-6-10-2/h3-6H2,1-2H3
InChIKeyUTOMWOGUUQOAAR-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.69
Rot. Bonds5

About propyl 3-methylsulfanylpropanoate

propyl 3-methylsulfanylpropanoate (PubChem CID 20588112) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is propyl 3-methylsulfanylpropanoate.

Molecular Properties

Compound Namepropyl 3-methylsulfanylpropanoate
PubChem CID20588112
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Namepropyl 3-methylsulfanylpropanoate
SMILESCCCOC(=O)CCSC
InChIInChI=1S/C7H14O2S/c1-3-5-9-7(8)4-6-10-2/h3-6H2,1-2H3
InChIKeyUTOMWOGUUQOAAR-UHFFFAOYSA-N
XLogP1.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propyl 3-methylsulfanylpropanoate?
The IUPAC name of propyl 3-methylsulfanylpropanoate (CID 20588112) is propyl 3-methylsulfanylpropanoate.
What is the SMILES notation for propyl 3-methylsulfanylpropanoate?
The canonical SMILES for propyl 3-methylsulfanylpropanoate is CCCOC(=O)CCSC.
What is the InChIKey of propyl 3-methylsulfanylpropanoate?
The InChIKey is UTOMWOGUUQOAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-3-5-9-7(8)4-6-10-2/h3-6H2,1-2H3.
What are the key properties of propyl 3-methylsulfanylpropanoate?
propyl 3-methylsulfanylpropanoate has a molecular weight of 162.25 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-methylsulfanylpropanoate is sourced from PubChem (CID 20588112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).