propyl 2-sulfanylacetate

C5H10O2S — CID 536883

IUPACpropyl 2-sulfanylacetate
SMILESCCCOC(=O)CS
InChIInChI=1S/C5H10O2S/c1-2-3-7-5(6)4-8/h8H,2-4H2,1H3
InChIKeyYHPUTXNFABTCGG-UHFFFAOYSA-N
MW134.20 g/mol
LogP0.87
Rot. Bonds3

About propyl 2-sulfanylacetate

propyl 2-sulfanylacetate (PubChem CID 536883) has the molecular formula C5H10O2S and a molecular weight of 134.20 g/mol. Its IUPAC name is propyl 2-sulfanylacetate.

Molecular Properties

Compound Namepropyl 2-sulfanylacetate
PubChem CID536883
Molecular FormulaC5H10O2S
Molecular Weight134.20 g/mol
Exact Mass134.04
IUPAC Namepropyl 2-sulfanylacetate
SMILESCCCOC(=O)CS
InChIInChI=1S/C5H10O2S/c1-2-3-7-5(6)4-8/h8H,2-4H2,1H3
InChIKeyYHPUTXNFABTCGG-UHFFFAOYSA-N
XLogP0.87
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.20
LogP ≤ 50.87
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-sulfanylacetate?
The IUPAC name of propyl 2-sulfanylacetate (CID 536883) is propyl 2-sulfanylacetate.
What is the SMILES notation for propyl 2-sulfanylacetate?
The canonical SMILES for propyl 2-sulfanylacetate is CCCOC(=O)CS.
What is the InChIKey of propyl 2-sulfanylacetate?
The InChIKey is YHPUTXNFABTCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S/c1-2-3-7-5(6)4-8/h8H,2-4H2,1H3.
What are the key properties of propyl 2-sulfanylacetate?
propyl 2-sulfanylacetate has a molecular weight of 134.20 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-sulfanylacetate is sourced from PubChem (CID 536883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).