propyl 3-sulfanylpropanoate

C6H12O2S — CID 7364136

IUPACpropyl 3-sulfanylpropanoate
SMILESCCCOC(=O)CCS
InChIInChI=1S/C6H12O2S/c1-2-4-8-6(7)3-5-9/h9H,2-5H2,1H3
InChIKeyRIMHDIYZJQVNSO-UHFFFAOYSA-N
MW148.23 g/mol
LogP1.26
Rot. Bonds4

About propyl 3-sulfanylpropanoate

propyl 3-sulfanylpropanoate (PubChem CID 7364136) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is propyl 3-sulfanylpropanoate.

Molecular Properties

Compound Namepropyl 3-sulfanylpropanoate
PubChem CID7364136
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Namepropyl 3-sulfanylpropanoate
SMILESCCCOC(=O)CCS
InChIInChI=1S/C6H12O2S/c1-2-4-8-6(7)3-5-9/h9H,2-5H2,1H3
InChIKeyRIMHDIYZJQVNSO-UHFFFAOYSA-N
XLogP1.26
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 3-sulfanylpropanoate?
The IUPAC name of propyl 3-sulfanylpropanoate (CID 7364136) is propyl 3-sulfanylpropanoate.
What is the SMILES notation for propyl 3-sulfanylpropanoate?
The canonical SMILES for propyl 3-sulfanylpropanoate is CCCOC(=O)CCS.
What is the InChIKey of propyl 3-sulfanylpropanoate?
The InChIKey is RIMHDIYZJQVNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-2-4-8-6(7)3-5-9/h9H,2-5H2,1H3.
What are the key properties of propyl 3-sulfanylpropanoate?
propyl 3-sulfanylpropanoate has a molecular weight of 148.23 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-sulfanylpropanoate is sourced from PubChem (CID 7364136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).