4-(2-tert-butylsulfonylethoxy)benzenecarbothioamide

C13H19NO3S2 — CID 106724892

IUPAC4-(2-tert-butylsulfonylethoxy)benzenecarbothioamide
SMILESCC(C)(C)S(=O)(=O)CCOc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H19NO3S2/c1-13(2,3)19(15,16)9-8-17-11-6-4-10(5-7-11)12(14)18/h4-7H,8-9H2,1-3H3,(H2,14,18)
InChIKeyASZIXLUIPYFPDZ-UHFFFAOYSA-N
MW301.43 g/mol
LogP1.91
Rot. Bonds5

About 4-(2-tert-butylsulfonylethoxy)benzenecarbothioamide

4-(2-tert-butylsulfonylethoxy)benzenecarbothioamide (PubChem CID 106724892) has the molecular formula C13H19NO3S2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 4-(2-tert-butylsulfonylethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name4-(2-tert-butylsulfonylethoxy)benzenecarbothioamide
PubChem CID106724892
Molecular FormulaC13H19NO3S2
Molecular Weight301.43 g/mol
Exact Mass301.08
IUPAC Name4-(2-tert-butylsulfonylethoxy)benzenecarbothioamide
SMILESCC(C)(C)S(=O)(=O)CCOc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H19NO3S2/c1-13(2,3)19(15,16)9-8-17-11-6-4-10(5-7-11)12(14)18/h4-7H,8-9H2,1-3H3,(H2,14,18)
InChIKeyASZIXLUIPYFPDZ-UHFFFAOYSA-N
XLogP1.91
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.91
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)benzenecarboximidamide
CID 106725471
4-(2-tert-butylsulfonylethoxy)-2-fluorobenzenecarbothioamide
CID 106724915
[4-(2-tert-butylsulfonylethoxy)phenyl]boronic acid
CID 106726710
5-(2-tert-butylsulfonylethoxy)-2-chloropyridine
CID 106735269
3-(2-tert-butylsulfonylethoxy)-N'-hydroxy-4-methylbenzenecarboximidamide
CID 107656742
4-[2-(diethylamino)ethoxy]benzenecarbothioamide
CID 20987052
[4-(2-tert-butylsulfonylethoxy)-2-chlorophenyl]methanamine
CID 106721622
[4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]boronic acid
CID 106726786
3-(2-tert-butylsulfonylethoxy)-4-methylbenzenecarboximidamide
CID 107657342
4-(4-propoxyanilino)benzenecarbothioamide
CID 62327993
4-(3-pentoxypropoxy)benzenecarbothioamide
CID 43291486
3-(2-ethylsulfonylethoxy)benzenecarbothioamide
CID 43807796

Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butylsulfonylethoxy)benzenecarbothioamide?
The IUPAC name of 4-(2-tert-butylsulfonylethoxy)benzenecarbothioamide (CID 106724892) is 4-(2-tert-butylsulfonylethoxy)benzenecarbothioamide.
What is the SMILES notation for 4-(2-tert-butylsulfonylethoxy)benzenecarbothioamide?
The canonical SMILES for 4-(2-tert-butylsulfonylethoxy)benzenecarbothioamide is CC(C)(C)S(=O)(=O)CCOc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-(2-tert-butylsulfonylethoxy)benzenecarbothioamide?
The InChIKey is ASZIXLUIPYFPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S2/c1-13(2,3)19(15,16)9-8-17-11-6-4-10(5-7-11)12(14)18/h4-7H,8-9H2,1-3H3,(H2,14,18).
What are the key properties of 4-(2-tert-butylsulfonylethoxy)benzenecarbothioamide?
4-(2-tert-butylsulfonylethoxy)benzenecarbothioamide has a molecular weight of 301.43 g/mol, XLogP of 1.91, 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)benzenecarbothioamide is sourced from PubChem (CID 106724892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).