tert-butyl 2-[(5-amino-2-methoxyphenyl)methylsulfanyl]acetate

C14H21NO3S — CID 116686926

IUPACtert-butyl 2-[(5-amino-2-methoxyphenyl)methylsulfanyl]acetate
SMILESCOc1ccc(N)cc1CSCC(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO3S/c1-14(2,3)18-13(16)9-19-8-10-7-11(15)5-6-12(10)17-4/h5-7H,8-9,15H2,1-4H3
InChIKeyGZQXFEUSGXXJDK-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.85
Rot. Bonds5

About tert-butyl 2-[(5-amino-2-methoxyphenyl)methylsulfanyl]acetate

tert-butyl 2-[(5-amino-2-methoxyphenyl)methylsulfanyl]acetate (PubChem CID 116686926) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is tert-butyl 2-[(5-amino-2-methoxyphenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(5-amino-2-methoxyphenyl)methylsulfanyl]acetate
PubChem CID116686926
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Nametert-butyl 2-[(5-amino-2-methoxyphenyl)methylsulfanyl]acetate
SMILESCOc1ccc(N)cc1CSCC(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO3S/c1-14(2,3)18-13(16)9-19-8-10-7-11(15)5-6-12(10)17-4/h5-7H,8-9,15H2,1-4H3
InChIKeyGZQXFEUSGXXJDK-UHFFFAOYSA-N
XLogP2.85
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-amino-2-methoxyphenyl)methylsulfanyl]-N-cyclopropylacetamide
CID 114233506
tert-butyl 2-[(3-aminophenyl)methylsulfanyl]acetate
CID 116686834
tert-butyl 2-(4-amino-2-methoxyphenoxy)acetate
CID 58858064
3-(2-amino-2-methylpropyl)-4-methoxyaniline
CID 84665627
tert-butyl 2-(4-amino-2-methylphenyl)sulfanylacetate
CID 43302830
tert-butyl 2-[2-(4-aminophenyl)-2-hydroxyethyl]sulfanylacetate
CID 116686958
4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 159878985
methyl 2-[3-[4-amino-2-(tert-butylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
CID 86677222
3-[(4-fluorophenyl)sulfanylmethyl]-4-methoxyaniline
CID 43134707
methyl 2-[(4-amino-2-bromophenyl)methylsulfanyl]acetate
CID 60791696
tert-butyl 2-[2-(3-aminoanilino)-2-oxoethyl]sulfanylacetate
CID 116686812
methyl 3-[(4-amino-2-methoxyphenyl)methylsulfanyl]propanoate
CID 114112310

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-amino-2-methoxyphenyl)methylsulfanyl]acetate?
The IUPAC name of tert-butyl 2-[(5-amino-2-methoxyphenyl)methylsulfanyl]acetate (CID 116686926) is tert-butyl 2-[(5-amino-2-methoxyphenyl)methylsulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[(5-amino-2-methoxyphenyl)methylsulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[(5-amino-2-methoxyphenyl)methylsulfanyl]acetate is COc1ccc(N)cc1CSCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(5-amino-2-methoxyphenyl)methylsulfanyl]acetate?
The InChIKey is GZQXFEUSGXXJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-14(2,3)18-13(16)9-19-8-10-7-11(15)5-6-12(10)17-4/h5-7H,8-9,15H2,1-4H3.
What are the key properties of tert-butyl 2-[(5-amino-2-methoxyphenyl)methylsulfanyl]acetate?
tert-butyl 2-[(5-amino-2-methoxyphenyl)methylsulfanyl]acetate has a molecular weight of 283.39 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-amino-2-methoxyphenyl)methylsulfanyl]acetate is sourced from PubChem (CID 116686926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).