5-bromo-2-(2-ethylsulfonylethoxy)benzenecarbothioamide

C11H14BrNO3S2 — CID 83144929

IUPAC5-bromo-2-(2-ethylsulfonylethoxy)benzenecarbothioamide
SMILESCCS(=O)(=O)CCOc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C11H14BrNO3S2/c1-2-18(14,15)6-5-16-10-4-3-8(12)7-9(10)11(13)17/h3-4,7H,2,5-6H2,1H3,(H2,13,17)
InChIKeyAJYUAWDZIUFOJP-UHFFFAOYSA-N
MW352.28 g/mol
LogP1.90
Rot. Bonds6

About 5-bromo-2-(2-ethylsulfonylethoxy)benzenecarbothioamide

5-bromo-2-(2-ethylsulfonylethoxy)benzenecarbothioamide (PubChem CID 83144929) has the molecular formula C11H14BrNO3S2 and a molecular weight of 352.28 g/mol. Its IUPAC name is 5-bromo-2-(2-ethylsulfonylethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(2-ethylsulfonylethoxy)benzenecarbothioamide
PubChem CID83144929
Molecular FormulaC11H14BrNO3S2
Molecular Weight352.28 g/mol
Exact Mass350.96
IUPAC Name5-bromo-2-(2-ethylsulfonylethoxy)benzenecarbothioamide
SMILESCCS(=O)(=O)CCOc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C11H14BrNO3S2/c1-2-18(14,15)6-5-16-10-4-3-8(12)7-9(10)11(13)17/h3-4,7H,2,5-6H2,1H3,(H2,13,17)
InChIKeyAJYUAWDZIUFOJP-UHFFFAOYSA-N
XLogP1.90
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 51.90
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

5-bromo-2-(5-hydroxypentoxy)benzenecarbothioamide
CID 83145351
5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 20992605
ethyl 6-(4-bromo-2-carbamothioylphenoxy)hexanoate
CID 83136096
5-bromo-2-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide
CID 83145035
5-bromo-2-[2-(2,4-dimethylphenoxy)ethoxy]benzenecarbothioamide
CID 20992906
2-(3-ethylsulfonylpropoxy)benzenecarbothioamide
CID 65092803
5-bromo-2-(3-ethylsulfonylpropoxy)aniline
CID 65431079
2-(4-bromo-2-carbamothioylphenoxy)-N-ethyl-N-methylacetamide
CID 83146158
5-bromo-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 102740127
(E)-3-[5-bromo-2-(2-ethylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 43807972
5-bromo-2-(2-tert-butylsulfonylethoxy)benzoic acid
CID 103696888
5-bromo-2-(2-propylsulfonylethoxy)benzenesulfonamide
CID 106726866

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-ethylsulfonylethoxy)benzenecarbothioamide?
The IUPAC name of 5-bromo-2-(2-ethylsulfonylethoxy)benzenecarbothioamide (CID 83144929) is 5-bromo-2-(2-ethylsulfonylethoxy)benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(2-ethylsulfonylethoxy)benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(2-ethylsulfonylethoxy)benzenecarbothioamide is CCS(=O)(=O)CCOc1ccc(Br)cc1C(N)=S.
What is the InChIKey of 5-bromo-2-(2-ethylsulfonylethoxy)benzenecarbothioamide?
The InChIKey is AJYUAWDZIUFOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3S2/c1-2-18(14,15)6-5-16-10-4-3-8(12)7-9(10)11(13)17/h3-4,7H,2,5-6H2,1H3,(H2,13,17).
What are the key properties of 5-bromo-2-(2-ethylsulfonylethoxy)benzenecarbothioamide?
5-bromo-2-(2-ethylsulfonylethoxy)benzenecarbothioamide has a molecular weight of 352.28 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-ethylsulfonylethoxy)benzenecarbothioamide is sourced from PubChem (CID 83144929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).