tert-butyl 2-[2-(4-aminophenyl)-2-hydroxyethyl]sulfanylacetate

C14H21NO3S — CID 116686958

IUPACtert-butyl 2-[2-(4-aminophenyl)-2-hydroxyethyl]sulfanylacetate
SMILESCC(C)(C)OC(=O)CSCC(O)c1ccc(N)cc1
InChIInChI=1S/C14H21NO3S/c1-14(2,3)18-13(17)9-19-8-12(16)10-4-6-11(15)7-5-10/h4-7,12,16H,8-9,15H2,1-3H3
InChIKeyQBKBQLXXMWHDJG-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.38
Rot. Bonds5

About tert-butyl 2-[2-(4-aminophenyl)-2-hydroxyethyl]sulfanylacetate

tert-butyl 2-[2-(4-aminophenyl)-2-hydroxyethyl]sulfanylacetate (PubChem CID 116686958) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is tert-butyl 2-[2-(4-aminophenyl)-2-hydroxyethyl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(4-aminophenyl)-2-hydroxyethyl]sulfanylacetate
PubChem CID116686958
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Nametert-butyl 2-[2-(4-aminophenyl)-2-hydroxyethyl]sulfanylacetate
SMILESCC(C)(C)OC(=O)CSCC(O)c1ccc(N)cc1
InChIInChI=1S/C14H21NO3S/c1-14(2,3)18-13(17)9-19-8-12(16)10-4-6-11(15)7-5-10/h4-7,12,16H,8-9,15H2,1-3H3
InChIKeyQBKBQLXXMWHDJG-UHFFFAOYSA-N
XLogP2.38
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-aminophenyl)-2-(2-methylpropylsulfanyl)ethanol
CID 62264389
tert-butyl 2-(4-amino-2-methylphenyl)sulfanylacetate
CID 43302830
methyl 2-[2-(3-aminophenyl)-2-hydroxyethyl]sulfanylacetate
CID 62268827
1-(4-aminophenyl)-2-(2-methoxyethylsulfanyl)ethanol
CID 62264556
tert-butyl 2-[2-amino-2-(3-methylphenyl)ethyl]sulfanylacetate
CID 116687910
tert-butyl 2-[(3-aminophenyl)methylsulfanyl]acetate
CID 116686834
tert-butyl 2-[(5-amino-2-methoxyphenyl)methylsulfanyl]acetate
CID 116686926
tert-butyl (2R)-2-(4-aminophenyl)propanoate
CID 177349025
1-(4-aminophenyl)-2-benzylsulfanylethanol
CID 62265593
tert-butyl N-[3-(4-aminophenyl)-3-hydroxypropyl]-N-propylcarbamate
CID 123841840
tert-butyl 2-[(2S)-2-amino-4-methylpentyl]sulfanylacetate
CID 54147463
tert-butyl 2-(2-amino-3-methoxypropyl)sulfanylacetate
CID 107511557

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(4-aminophenyl)-2-hydroxyethyl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[2-(4-aminophenyl)-2-hydroxyethyl]sulfanylacetate (CID 116686958) is tert-butyl 2-[2-(4-aminophenyl)-2-hydroxyethyl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[2-(4-aminophenyl)-2-hydroxyethyl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[2-(4-aminophenyl)-2-hydroxyethyl]sulfanylacetate is CC(C)(C)OC(=O)CSCC(O)c1ccc(N)cc1.
What is the InChIKey of tert-butyl 2-[2-(4-aminophenyl)-2-hydroxyethyl]sulfanylacetate?
The InChIKey is QBKBQLXXMWHDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-14(2,3)18-13(17)9-19-8-12(16)10-4-6-11(15)7-5-10/h4-7,12,16H,8-9,15H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(4-aminophenyl)-2-hydroxyethyl]sulfanylacetate?
tert-butyl 2-[2-(4-aminophenyl)-2-hydroxyethyl]sulfanylacetate has a molecular weight of 283.39 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(4-aminophenyl)-2-hydroxyethyl]sulfanylacetate is sourced from PubChem (CID 116686958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).