2-ethylhexyl 2-sulfanylacetate

C10H20O2S — CID 24309

IUPAC2-ethylhexyl 2-sulfanylacetate
SMILESCCCCC(CC)COC(=O)CS
InChIInChI=1S/C10H20O2S/c1-3-5-6-9(4-2)7-12-10(11)8-13/h9,13H,3-8H2,1-2H3
InChIKeyOWHSTLLOZWTNTQ-UHFFFAOYSA-N
MW204.33 g/mol
LogP2.68
Rot. Bonds7

About 2-ethylhexyl 2-sulfanylacetate

2-ethylhexyl 2-sulfanylacetate (PubChem CID 24309) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is 2-ethylhexyl 2-sulfanylacetate.

Molecular Properties

Compound Name2-ethylhexyl 2-sulfanylacetate
PubChem CID24309
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC Name2-ethylhexyl 2-sulfanylacetate
SMILESCCCCC(CC)COC(=O)CS
InChIInChI=1S/C10H20O2S/c1-3-5-6-9(4-2)7-12-10(11)8-13/h9,13H,3-8H2,1-2H3
InChIKeyOWHSTLLOZWTNTQ-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 52.68
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 2-ethylhexyl 2-sulfanylacetate?
The IUPAC name of 2-ethylhexyl 2-sulfanylacetate (CID 24309) is 2-ethylhexyl 2-sulfanylacetate.
What is the SMILES notation for 2-ethylhexyl 2-sulfanylacetate?
The canonical SMILES for 2-ethylhexyl 2-sulfanylacetate is CCCCC(CC)COC(=O)CS.
What is the InChIKey of 2-ethylhexyl 2-sulfanylacetate?
The InChIKey is OWHSTLLOZWTNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S/c1-3-5-6-9(4-2)7-12-10(11)8-13/h9,13H,3-8H2,1-2H3.
What are the key properties of 2-ethylhexyl 2-sulfanylacetate?
2-ethylhexyl 2-sulfanylacetate has a molecular weight of 204.33 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-sulfanylacetate is sourced from PubChem (CID 24309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).