4-(4-ethylsulfonylphenyl)-3-methylbutanethioamide

C13H19NO2S2 — CID 83927199

IUPAC4-(4-ethylsulfonylphenyl)-3-methylbutanethioamide
SMILESCCS(=O)(=O)c1ccc(CC(C)CC(N)=S)cc1
InChIInChI=1S/C13H19NO2S2/c1-3-18(15,16)12-6-4-11(5-7-12)8-10(2)9-13(14)17/h4-7,10H,3,8-9H2,1-2H3,(H2,14,17)
InChIKeyWDLPAQWFJOEFHX-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.34
Rot. Bonds6

About 4-(4-ethylsulfonylphenyl)-3-methylbutanethioamide

4-(4-ethylsulfonylphenyl)-3-methylbutanethioamide (PubChem CID 83927199) has the molecular formula C13H19NO2S2 and a molecular weight of 285.43 g/mol. Its IUPAC name is 4-(4-ethylsulfonylphenyl)-3-methylbutanethioamide.

Molecular Properties

Compound Name4-(4-ethylsulfonylphenyl)-3-methylbutanethioamide
PubChem CID83927199
Molecular FormulaC13H19NO2S2
Molecular Weight285.43 g/mol
Exact Mass285.09
IUPAC Name4-(4-ethylsulfonylphenyl)-3-methylbutanethioamide
SMILESCCS(=O)(=O)c1ccc(CC(C)CC(N)=S)cc1
InChIInChI=1S/C13H19NO2S2/c1-3-18(15,16)12-6-4-11(5-7-12)8-10(2)9-13(14)17/h4-7,10H,3,8-9H2,1-2H3,(H2,14,17)
InChIKeyWDLPAQWFJOEFHX-UHFFFAOYSA-N
XLogP2.34
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylsulfonylphenyl)-3-methylbutanethioamide?
The IUPAC name of 4-(4-ethylsulfonylphenyl)-3-methylbutanethioamide (CID 83927199) is 4-(4-ethylsulfonylphenyl)-3-methylbutanethioamide.
What is the SMILES notation for 4-(4-ethylsulfonylphenyl)-3-methylbutanethioamide?
The canonical SMILES for 4-(4-ethylsulfonylphenyl)-3-methylbutanethioamide is CCS(=O)(=O)c1ccc(CC(C)CC(N)=S)cc1.
What is the InChIKey of 4-(4-ethylsulfonylphenyl)-3-methylbutanethioamide?
The InChIKey is WDLPAQWFJOEFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S2/c1-3-18(15,16)12-6-4-11(5-7-12)8-10(2)9-13(14)17/h4-7,10H,3,8-9H2,1-2H3,(H2,14,17).
What are the key properties of 4-(4-ethylsulfonylphenyl)-3-methylbutanethioamide?
4-(4-ethylsulfonylphenyl)-3-methylbutanethioamide has a molecular weight of 285.43 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylsulfonylphenyl)-3-methylbutanethioamide is sourced from PubChem (CID 83927199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).