propyl 2-sulfanylpropanoate

C6H12O2S — CID 22251515

IUPACpropyl 2-sulfanylpropanoate
SMILESCCCOC(=O)C(C)S
InChIInChI=1S/C6H12O2S/c1-3-4-8-6(7)5(2)9/h5,9H,3-4H2,1-2H3
InChIKeySZNSBSIVODFXBS-UHFFFAOYSA-N
MW148.23 g/mol
LogP1.26
Rot. Bonds3

About propyl 2-sulfanylpropanoate

propyl 2-sulfanylpropanoate (PubChem CID 22251515) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is propyl 2-sulfanylpropanoate.

Molecular Properties

Compound Namepropyl 2-sulfanylpropanoate
PubChem CID22251515
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Namepropyl 2-sulfanylpropanoate
SMILESCCCOC(=O)C(C)S
InChIInChI=1S/C6H12O2S/c1-3-4-8-6(7)5(2)9/h5,9H,3-4H2,1-2H3
InChIKeySZNSBSIVODFXBS-UHFFFAOYSA-N
XLogP1.26
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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 2-sulfanylpropanoate?
The IUPAC name of propyl 2-sulfanylpropanoate (CID 22251515) is propyl 2-sulfanylpropanoate.
What is the SMILES notation for propyl 2-sulfanylpropanoate?
The canonical SMILES for propyl 2-sulfanylpropanoate is CCCOC(=O)C(C)S.
What is the InChIKey of propyl 2-sulfanylpropanoate?
The InChIKey is SZNSBSIVODFXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-3-4-8-6(7)5(2)9/h5,9H,3-4H2,1-2H3.
What are the key properties of propyl 2-sulfanylpropanoate?
propyl 2-sulfanylpropanoate has a molecular weight of 148.23 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-sulfanylpropanoate is sourced from PubChem (CID 22251515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).