3-methylsulfanylpropyl 2-sulfanylacetate

C6H12O2S2 — CID 46779104

IUPAC3-methylsulfanylpropyl 2-sulfanylacetate
SMILESCSCCCOC(=O)CS
InChIInChI=1S/C6H12O2S2/c1-10-4-2-3-8-6(7)5-9/h9H,2-5H2,1H3
InChIKeyCNFYMFGPHSETCO-UHFFFAOYSA-N
MW180.29 g/mol
LogP1.21
Rot. Bonds5

About 3-methylsulfanylpropyl 2-sulfanylacetate

3-methylsulfanylpropyl 2-sulfanylacetate (PubChem CID 46779104) has the molecular formula C6H12O2S2 and a molecular weight of 180.29 g/mol. Its IUPAC name is 3-methylsulfanylpropyl 2-sulfanylacetate.

Molecular Properties

Compound Name3-methylsulfanylpropyl 2-sulfanylacetate
PubChem CID46779104
Molecular FormulaC6H12O2S2
Molecular Weight180.29 g/mol
Exact Mass180.03
IUPAC Name3-methylsulfanylpropyl 2-sulfanylacetate
SMILESCSCCCOC(=O)CS
InChIInChI=1S/C6H12O2S2/c1-10-4-2-3-8-6(7)5-9/h9H,2-5H2,1H3
InChIKeyCNFYMFGPHSETCO-UHFFFAOYSA-N
XLogP1.21
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylpropyl 2-sulfanylacetate?
The IUPAC name of 3-methylsulfanylpropyl 2-sulfanylacetate (CID 46779104) is 3-methylsulfanylpropyl 2-sulfanylacetate.
What is the SMILES notation for 3-methylsulfanylpropyl 2-sulfanylacetate?
The canonical SMILES for 3-methylsulfanylpropyl 2-sulfanylacetate is CSCCCOC(=O)CS.
What is the InChIKey of 3-methylsulfanylpropyl 2-sulfanylacetate?
The InChIKey is CNFYMFGPHSETCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S2/c1-10-4-2-3-8-6(7)5-9/h9H,2-5H2,1H3.
What are the key properties of 3-methylsulfanylpropyl 2-sulfanylacetate?
3-methylsulfanylpropyl 2-sulfanylacetate has a molecular weight of 180.29 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylpropyl 2-sulfanylacetate is sourced from PubChem (CID 46779104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).