(2-fluoro-2-sulfanylpropyl) 1-ethyl-5-methylcyclohex-3-ene-1-carboxylate

C13H21FO2S — CID 170112250

IUPAC(2-fluoro-2-sulfanylpropyl) 1-ethyl-5-methylcyclohex-3-ene-1-carboxylate
SMILESCCC1(C(=O)OCC(C)(F)S)CC=CC(C)C1
InChIInChI=1S/C13H21FO2S/c1-4-13(7-5-6-10(2)8-13)11(15)16-9-12(3,14)17/h5-6,10,17H,4,7-9H2,1-3H3
InChIKeyUCRIJAFRYNUUAV-UHFFFAOYSA-N
MW260.37 g/mol
LogP3.53
Rot. Bonds4

About (2-fluoro-2-sulfanylpropyl) 1-ethyl-5-methylcyclohex-3-ene-1-carboxylate

(2-fluoro-2-sulfanylpropyl) 1-ethyl-5-methylcyclohex-3-ene-1-carboxylate (PubChem CID 170112250) has the molecular formula C13H21FO2S and a molecular weight of 260.37 g/mol. Its IUPAC name is (2-fluoro-2-sulfanylpropyl) 1-ethyl-5-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(2-fluoro-2-sulfanylpropyl) 1-ethyl-5-methylcyclohex-3-ene-1-carboxylate
PubChem CID170112250
Molecular FormulaC13H21FO2S
Molecular Weight260.37 g/mol
Exact Mass260.12
IUPAC Name(2-fluoro-2-sulfanylpropyl) 1-ethyl-5-methylcyclohex-3-ene-1-carboxylate
SMILESCCC1(C(=O)OCC(C)(F)S)CC=CC(C)C1
InChIInChI=1S/C13H21FO2S/c1-4-13(7-5-6-10(2)8-13)11(15)16-9-12(3,14)17/h5-6,10,17H,4,7-9H2,1-3H3
InChIKeyUCRIJAFRYNUUAV-UHFFFAOYSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-2-sulfanylpropyl) 1-ethyl-5-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of (2-fluoro-2-sulfanylpropyl) 1-ethyl-5-methylcyclohex-3-ene-1-carboxylate (CID 170112250) is (2-fluoro-2-sulfanylpropyl) 1-ethyl-5-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (2-fluoro-2-sulfanylpropyl) 1-ethyl-5-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for (2-fluoro-2-sulfanylpropyl) 1-ethyl-5-methylcyclohex-3-ene-1-carboxylate is CCC1(C(=O)OCC(C)(F)S)CC=CC(C)C1.
What is the InChIKey of (2-fluoro-2-sulfanylpropyl) 1-ethyl-5-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is UCRIJAFRYNUUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO2S/c1-4-13(7-5-6-10(2)8-13)11(15)16-9-12(3,14)17/h5-6,10,17H,4,7-9H2,1-3H3.
What are the key properties of (2-fluoro-2-sulfanylpropyl) 1-ethyl-5-methylcyclohex-3-ene-1-carboxylate?
(2-fluoro-2-sulfanylpropyl) 1-ethyl-5-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 260.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-2-sulfanylpropyl) 1-ethyl-5-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 170112250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).