[1-ethoxycarbothioylsulfanyl-4-(4-fluorophenyl)-4-oxobutyl] 2,2-dimethylpropanoate

C18H23FO4S2 — CID 11234563

IUPAC[1-ethoxycarbothioylsulfanyl-4-(4-fluorophenyl)-4-oxobutyl] 2,2-dimethylpropanoate
SMILESCCOC(=S)SC(CCC(=O)c1ccc(F)cc1)OC(=O)C(C)(C)C
InChIInChI=1S/C18H23FO4S2/c1-5-22-17(24)25-15(23-16(21)18(2,3)4)11-10-14(20)12-6-8-13(19)9-7-12/h6-9,15H,5,10-11H2,1-4H3
InChIKeyJSBRSOKUUHHCKF-UHFFFAOYSA-N
MW386.51 g/mol
LogP4.76
Rot. Bonds7

About [1-ethoxycarbothioylsulfanyl-4-(4-fluorophenyl)-4-oxobutyl] 2,2-dimethylpropanoate

[1-ethoxycarbothioylsulfanyl-4-(4-fluorophenyl)-4-oxobutyl] 2,2-dimethylpropanoate (PubChem CID 11234563) has the molecular formula C18H23FO4S2 and a molecular weight of 386.51 g/mol. Its IUPAC name is [1-ethoxycarbothioylsulfanyl-4-(4-fluorophenyl)-4-oxobutyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-ethoxycarbothioylsulfanyl-4-(4-fluorophenyl)-4-oxobutyl] 2,2-dimethylpropanoate
PubChem CID11234563
Molecular FormulaC18H23FO4S2
Molecular Weight386.51 g/mol
Exact Mass386.10
IUPAC Name[1-ethoxycarbothioylsulfanyl-4-(4-fluorophenyl)-4-oxobutyl] 2,2-dimethylpropanoate
SMILESCCOC(=S)SC(CCC(=O)c1ccc(F)cc1)OC(=O)C(C)(C)C
InChIInChI=1S/C18H23FO4S2/c1-5-22-17(24)25-15(23-16(21)18(2,3)4)11-10-14(20)12-6-8-13(19)9-7-12/h6-9,15H,5,10-11H2,1-4H3
InChIKeyJSBRSOKUUHHCKF-UHFFFAOYSA-N
XLogP4.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-ethoxycarbothioylsulfanyl-4-(4-fluorophenyl)-4-oxobutyl] 2,2-dimethylpropanoate?
The IUPAC name of [1-ethoxycarbothioylsulfanyl-4-(4-fluorophenyl)-4-oxobutyl] 2,2-dimethylpropanoate (CID 11234563) is [1-ethoxycarbothioylsulfanyl-4-(4-fluorophenyl)-4-oxobutyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-ethoxycarbothioylsulfanyl-4-(4-fluorophenyl)-4-oxobutyl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-ethoxycarbothioylsulfanyl-4-(4-fluorophenyl)-4-oxobutyl] 2,2-dimethylpropanoate is CCOC(=S)SC(CCC(=O)c1ccc(F)cc1)OC(=O)C(C)(C)C.
What is the InChIKey of [1-ethoxycarbothioylsulfanyl-4-(4-fluorophenyl)-4-oxobutyl] 2,2-dimethylpropanoate?
The InChIKey is JSBRSOKUUHHCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FO4S2/c1-5-22-17(24)25-15(23-16(21)18(2,3)4)11-10-14(20)12-6-8-13(19)9-7-12/h6-9,15H,5,10-11H2,1-4H3.
What are the key properties of [1-ethoxycarbothioylsulfanyl-4-(4-fluorophenyl)-4-oxobutyl] 2,2-dimethylpropanoate?
[1-ethoxycarbothioylsulfanyl-4-(4-fluorophenyl)-4-oxobutyl] 2,2-dimethylpropanoate has a molecular weight of 386.51 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethoxycarbothioylsulfanyl-4-(4-fluorophenyl)-4-oxobutyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11234563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).