4-(2-tert-butylsulfonylethoxy)-2-fluorobenzenecarbothioamide

C13H18FNO3S2 — CID 106724915

IUPAC4-(2-tert-butylsulfonylethoxy)-2-fluorobenzenecarbothioamide
SMILESCC(C)(C)S(=O)(=O)CCOc1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C13H18FNO3S2/c1-13(2,3)20(16,17)7-6-18-9-4-5-10(12(15)19)11(14)8-9/h4-5,8H,6-7H2,1-3H3,(H2,15,19)
InChIKeyVGJNKAICQHNRLC-UHFFFAOYSA-N
MW319.42 g/mol
LogP2.05
Rot. Bonds5

About 4-(2-tert-butylsulfonylethoxy)-2-fluorobenzenecarbothioamide

4-(2-tert-butylsulfonylethoxy)-2-fluorobenzenecarbothioamide (PubChem CID 106724915) has the molecular formula C13H18FNO3S2 and a molecular weight of 319.42 g/mol. Its IUPAC name is 4-(2-tert-butylsulfonylethoxy)-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(2-tert-butylsulfonylethoxy)-2-fluorobenzenecarbothioamide
PubChem CID106724915
Molecular FormulaC13H18FNO3S2
Molecular Weight319.42 g/mol
Exact Mass319.07
IUPAC Name4-(2-tert-butylsulfonylethoxy)-2-fluorobenzenecarbothioamide
SMILESCC(C)(C)S(=O)(=O)CCOc1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C13H18FNO3S2/c1-13(2,3)20(16,17)7-6-18-9-4-5-10(12(15)19)11(14)8-9/h4-5,8H,6-7H2,1-3H3,(H2,15,19)
InChIKeyVGJNKAICQHNRLC-UHFFFAOYSA-N
XLogP2.05
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-tert-butylsulfonylethoxy)benzenecarbothioamide
CID 106724892
[4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]boronic acid
CID 106726786
2-fluoro-4-(2-propoxyethoxy)benzenecarbothioamide
CID 106452864
2-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 104563174
3-[4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]prop-2-yn-1-ol
CID 106728175
[4-(2-tert-butylsulfonylethoxy)-2-chlorophenyl]methanamine
CID 106721622
4-(2-tert-butylsulfonylethoxy)benzenecarboximidamide
CID 106725471
[4-(2-tert-butylsulfonylethoxy)phenyl]boronic acid
CID 106726710
4-amino-2-(2-tert-butylsulfonylethoxy)benzoic acid
CID 106954839
2-fluoro-4-(2-propylsulfonylethoxy)benzoic acid
CID 107675513
2-fluoro-4-[2-(3-methylphenoxy)ethylamino]benzenecarbothioamide
CID 115368176
(1R)-1-[3-(2-tert-butylsulfonylethoxy)phenyl]ethanol
CID 106726253

Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butylsulfonylethoxy)-2-fluorobenzenecarbothioamide?
The IUPAC name of 4-(2-tert-butylsulfonylethoxy)-2-fluorobenzenecarbothioamide (CID 106724915) is 4-(2-tert-butylsulfonylethoxy)-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(2-tert-butylsulfonylethoxy)-2-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(2-tert-butylsulfonylethoxy)-2-fluorobenzenecarbothioamide is CC(C)(C)S(=O)(=O)CCOc1ccc(C(N)=S)c(F)c1.
What is the InChIKey of 4-(2-tert-butylsulfonylethoxy)-2-fluorobenzenecarbothioamide?
The InChIKey is VGJNKAICQHNRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3S2/c1-13(2,3)20(16,17)7-6-18-9-4-5-10(12(15)19)11(14)8-9/h4-5,8H,6-7H2,1-3H3,(H2,15,19).
What are the key properties of 4-(2-tert-butylsulfonylethoxy)-2-fluorobenzenecarbothioamide?
4-(2-tert-butylsulfonylethoxy)-2-fluorobenzenecarbothioamide has a molecular weight of 319.42 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butylsulfonylethoxy)-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 106724915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).