S-(2-ethoxyethyl) 4-ethyl-3-fluoro-5-methylbenzenecarbothioate

C14H19FO2S — CID 88590978

IUPACS-(2-ethoxyethyl) 4-ethyl-3-fluoro-5-methylbenzenecarbothioate
SMILESCCOCCSC(=O)c1cc(C)c(CC)c(F)c1
InChIInChI=1S/C14H19FO2S/c1-4-12-10(3)8-11(9-13(12)15)14(16)18-7-6-17-5-2/h8-9H,4-7H2,1-3H3
InChIKeyHOIQNRBEUMHHRH-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.61
Rot. Bonds6

About S-(2-ethoxyethyl) 4-ethyl-3-fluoro-5-methylbenzenecarbothioate

S-(2-ethoxyethyl) 4-ethyl-3-fluoro-5-methylbenzenecarbothioate (PubChem CID 88590978) has the molecular formula C14H19FO2S and a molecular weight of 270.37 g/mol. Its IUPAC name is S-(2-ethoxyethyl) 4-ethyl-3-fluoro-5-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-(2-ethoxyethyl) 4-ethyl-3-fluoro-5-methylbenzenecarbothioate
PubChem CID88590978
Molecular FormulaC14H19FO2S
Molecular Weight270.37 g/mol
Exact Mass270.11
IUPAC NameS-(2-ethoxyethyl) 4-ethyl-3-fluoro-5-methylbenzenecarbothioate
SMILESCCOCCSC(=O)c1cc(C)c(CC)c(F)c1
InChIInChI=1S/C14H19FO2S/c1-4-12-10(3)8-11(9-13(12)15)14(16)18-7-6-17-5-2/h8-9H,4-7H2,1-3H3
InChIKeyHOIQNRBEUMHHRH-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-ethoxyethyl) 4-ethyl-3-fluoro-5-methylbenzenecarbothioate?
The IUPAC name of S-(2-ethoxyethyl) 4-ethyl-3-fluoro-5-methylbenzenecarbothioate (CID 88590978) is S-(2-ethoxyethyl) 4-ethyl-3-fluoro-5-methylbenzenecarbothioate.
What is the SMILES notation for S-(2-ethoxyethyl) 4-ethyl-3-fluoro-5-methylbenzenecarbothioate?
The canonical SMILES for S-(2-ethoxyethyl) 4-ethyl-3-fluoro-5-methylbenzenecarbothioate is CCOCCSC(=O)c1cc(C)c(CC)c(F)c1.
What is the InChIKey of S-(2-ethoxyethyl) 4-ethyl-3-fluoro-5-methylbenzenecarbothioate?
The InChIKey is HOIQNRBEUMHHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO2S/c1-4-12-10(3)8-11(9-13(12)15)14(16)18-7-6-17-5-2/h8-9H,4-7H2,1-3H3.
What are the key properties of S-(2-ethoxyethyl) 4-ethyl-3-fluoro-5-methylbenzenecarbothioate?
S-(2-ethoxyethyl) 4-ethyl-3-fluoro-5-methylbenzenecarbothioate has a molecular weight of 270.37 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-ethoxyethyl) 4-ethyl-3-fluoro-5-methylbenzenecarbothioate is sourced from PubChem (CID 88590978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).