4-tert-butyl-2-ethylbenzenecarbothioic S-acid

C13H18OS — CID 23337774

IUPAC4-tert-butyl-2-ethylbenzenecarbothioic S-acid
SMILESCCc1cc(C(C)(C)C)ccc1C(=O)S
InChIInChI=1S/C13H18OS/c1-5-9-8-10(13(2,3)4)6-7-11(9)12(14)15/h6-8H,5H2,1-4H3,(H,14,15)
InChIKeyUADJPVJDJYKDJL-UHFFFAOYSA-N
MW222.35 g/mol
LogP3.62
Rot. Bonds2

About 4-tert-butyl-2-ethylbenzenecarbothioic S-acid

4-tert-butyl-2-ethylbenzenecarbothioic S-acid (PubChem CID 23337774) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is 4-tert-butyl-2-ethylbenzenecarbothioic S-acid.

Molecular Properties

Compound Name4-tert-butyl-2-ethylbenzenecarbothioic S-acid
PubChem CID23337774
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name4-tert-butyl-2-ethylbenzenecarbothioic S-acid
SMILESCCc1cc(C(C)(C)C)ccc1C(=O)S
InChIInChI=1S/C13H18OS/c1-5-9-8-10(13(2,3)4)6-7-11(9)12(14)15/h6-8H,5H2,1-4H3,(H,14,15)
InChIKeyUADJPVJDJYKDJL-UHFFFAOYSA-N
XLogP3.62
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-2-[2-(5-tert-butyl-2-carbamoylphenyl)ethyl]benzamide
CID 22177478
1-(2-butyl-4-tert-butylphenyl)-2,2,2-trichloroethanone
CID 151166340
3-(4-tert-butyl-2-ethylphenyl)prop-2-ynoic acid
CID 66876838
(5-tert-butyl-2-methylphenyl)methyl-methylcarbamothioic S-acid
CID 115170095
1-(2-amino-4-tert-butylphenyl)propan-1-one
CID 23265761
ethyl 2-[4-tert-butyl-2-(2-ethoxy-2-oxoethyl)phenyl]acetate
CID 140674164
5-tert-butyl-2-(carboxymethyl)benzoic acid
CID 58860391
5-(5-tert-butyl-2-ethylphenyl)-4-methylpentan-2-one
CID 83927567
ethyl 2-(5-tert-butyl-2-ethoxyphenyl)acetate
CID 82553794
N-[bis(4-tert-butyl-2-propylphenyl)methylidene]hydroxylamine
CID 140968421
2-(aminomethyl)-5-tert-butylbenzamide
CID 140516367
1-(4-tert-butyl-2-methylphenyl)-3,3-dimethylbutan-1-one
CID 82498362

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-ethylbenzenecarbothioic S-acid?
The IUPAC name of 4-tert-butyl-2-ethylbenzenecarbothioic S-acid (CID 23337774) is 4-tert-butyl-2-ethylbenzenecarbothioic S-acid.
What is the SMILES notation for 4-tert-butyl-2-ethylbenzenecarbothioic S-acid?
The canonical SMILES for 4-tert-butyl-2-ethylbenzenecarbothioic S-acid is CCc1cc(C(C)(C)C)ccc1C(=O)S.
What is the InChIKey of 4-tert-butyl-2-ethylbenzenecarbothioic S-acid?
The InChIKey is UADJPVJDJYKDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS/c1-5-9-8-10(13(2,3)4)6-7-11(9)12(14)15/h6-8H,5H2,1-4H3,(H,14,15).
What are the key properties of 4-tert-butyl-2-ethylbenzenecarbothioic S-acid?
4-tert-butyl-2-ethylbenzenecarbothioic S-acid has a molecular weight of 222.35 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-ethylbenzenecarbothioic S-acid is sourced from PubChem (CID 23337774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).