S-(2-amino-4-tert-butylphenyl) ethanethioate

C12H17NOS — CID 87886227

IUPACS-(2-amino-4-tert-butylphenyl) ethanethioate
SMILESCC(=O)Sc1ccc(C(C)(C)C)cc1N
InChIInChI=1S/C12H17NOS/c1-8(14)15-11-6-5-9(7-10(11)13)12(2,3)4/h5-7H,13H2,1-4H3
InChIKeyYRJWVFUJLOEWCO-UHFFFAOYSA-N
MW223.34 g/mol
LogP3.20
Rot. Bonds1

About S-(2-amino-4-tert-butylphenyl) ethanethioate

S-(2-amino-4-tert-butylphenyl) ethanethioate (PubChem CID 87886227) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is S-(2-amino-4-tert-butylphenyl) ethanethioate.

Molecular Properties

Compound NameS-(2-amino-4-tert-butylphenyl) ethanethioate
PubChem CID87886227
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC NameS-(2-amino-4-tert-butylphenyl) ethanethioate
SMILESCC(=O)Sc1ccc(C(C)(C)C)cc1N
InChIInChI=1S/C12H17NOS/c1-8(14)15-11-6-5-9(7-10(11)13)12(2,3)4/h5-7H,13H2,1-4H3
InChIKeyYRJWVFUJLOEWCO-UHFFFAOYSA-N
XLogP3.20
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-2-ethenylsulfanylaniline
CID 155118550
2-amino-4-tert-butylphenol;hydrochloride
CID 71441759
1-(2-amino-5-tert-butylphenyl)ethanone
CID 83988010
1,2-bis(2-amino-5-tert-butylphenyl)ethane-1,2-dione
CID 141464384
1-(2-amino-4-tert-butylphenyl)propan-1-one
CID 23265761
methyl 2-amino-4-tert-butylbenzoate
CID 45089764
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 43134935
5-tert-butyl-2-methylaniline
CID 13089979
2-(4-tert-butylphenyl)sulfanyl-5-iodoaniline
CID 66081770
2-(2-amino-5-tert-butylphenyl)-2-cyclopropylacetic acid
CID 106987356
ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoate
CID 83036335
N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]acetamide
CID 43251149

Frequently Asked Questions

What is the IUPAC name of S-(2-amino-4-tert-butylphenyl) ethanethioate?
The IUPAC name of S-(2-amino-4-tert-butylphenyl) ethanethioate (CID 87886227) is S-(2-amino-4-tert-butylphenyl) ethanethioate.
What is the SMILES notation for S-(2-amino-4-tert-butylphenyl) ethanethioate?
The canonical SMILES for S-(2-amino-4-tert-butylphenyl) ethanethioate is CC(=O)Sc1ccc(C(C)(C)C)cc1N.
What is the InChIKey of S-(2-amino-4-tert-butylphenyl) ethanethioate?
The InChIKey is YRJWVFUJLOEWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-8(14)15-11-6-5-9(7-10(11)13)12(2,3)4/h5-7H,13H2,1-4H3.
What are the key properties of S-(2-amino-4-tert-butylphenyl) ethanethioate?
S-(2-amino-4-tert-butylphenyl) ethanethioate has a molecular weight of 223.34 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-amino-4-tert-butylphenyl) ethanethioate is sourced from PubChem (CID 87886227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).