3-(2-ethylsulfonylethoxy)benzenecarbothioamide

C11H15NO3S2 — CID 43807796

IUPAC3-(2-ethylsulfonylethoxy)benzenecarbothioamide
SMILESCCS(=O)(=O)CCOc1cccc(C(N)=S)c1
InChIInChI=1S/C11H15NO3S2/c1-2-17(13,14)7-6-15-10-5-3-4-9(8-10)11(12)16/h3-5,8H,2,6-7H2,1H3,(H2,12,16)
InChIKeyVCIBRCNCGPLSFZ-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.13
Rot. Bonds6

About 3-(2-ethylsulfonylethoxy)benzenecarbothioamide

3-(2-ethylsulfonylethoxy)benzenecarbothioamide (PubChem CID 43807796) has the molecular formula C11H15NO3S2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-(2-ethylsulfonylethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-(2-ethylsulfonylethoxy)benzenecarbothioamide
PubChem CID43807796
Molecular FormulaC11H15NO3S2
Molecular Weight273.38 g/mol
Exact Mass273.05
IUPAC Name3-(2-ethylsulfonylethoxy)benzenecarbothioamide
SMILESCCS(=O)(=O)CCOc1cccc(C(N)=S)c1
InChIInChI=1S/C11H15NO3S2/c1-2-17(13,14)7-6-15-10-5-3-4-9(8-10)11(12)16/h3-5,8H,2,6-7H2,1H3,(H2,12,16)
InChIKeyVCIBRCNCGPLSFZ-UHFFFAOYSA-N
XLogP1.13
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.13
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

3-[2-(3-ethylphenoxy)ethoxy]benzenecarbothioamide
CID 43291286
3-(2-ethylsulfonylethoxy)phenol
CID 43808006
3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20985322
3-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683307
3-[3-[butyl(methyl)amino]propoxy]benzenecarbothioamide
CID 43290321
3-(2-pentylsulfonylethoxy)benzoic acid
CID 107746545
3-[2-(2,6-difluorophenoxy)ethoxy]benzenecarbothioamide
CID 81264858
3-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936296
3-[3-(2-methylphenoxy)propoxy]benzenecarbothioamide
CID 43290985
3-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 61427151
3-[2-[bis(2-methylpropyl)amino]ethoxy]benzenecarbothioamide
CID 61376930
3-[2-(2,5-dimethylphenoxy)ethoxy]benzenecarbothioamide
CID 20992152

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfonylethoxy)benzenecarbothioamide?
The IUPAC name of 3-(2-ethylsulfonylethoxy)benzenecarbothioamide (CID 43807796) is 3-(2-ethylsulfonylethoxy)benzenecarbothioamide.
What is the SMILES notation for 3-(2-ethylsulfonylethoxy)benzenecarbothioamide?
The canonical SMILES for 3-(2-ethylsulfonylethoxy)benzenecarbothioamide is CCS(=O)(=O)CCOc1cccc(C(N)=S)c1.
What is the InChIKey of 3-(2-ethylsulfonylethoxy)benzenecarbothioamide?
The InChIKey is VCIBRCNCGPLSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S2/c1-2-17(13,14)7-6-15-10-5-3-4-9(8-10)11(12)16/h3-5,8H,2,6-7H2,1H3,(H2,12,16).
What are the key properties of 3-(2-ethylsulfonylethoxy)benzenecarbothioamide?
3-(2-ethylsulfonylethoxy)benzenecarbothioamide has a molecular weight of 273.38 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfonylethoxy)benzenecarbothioamide is sourced from PubChem (CID 43807796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).