tert-butyl 2-[(3-aminophenyl)methylsulfanyl]acetate

C13H19NO2S — CID 116686834

IUPACtert-butyl 2-[(3-aminophenyl)methylsulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSCc1cccc(N)c1
InChIInChI=1S/C13H19NO2S/c1-13(2,3)16-12(15)9-17-8-10-5-4-6-11(14)7-10/h4-7H,8-9,14H2,1-3H3
InChIKeyDSVHBFKXXAIJQR-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.84
Rot. Bonds4

About tert-butyl 2-[(3-aminophenyl)methylsulfanyl]acetate

tert-butyl 2-[(3-aminophenyl)methylsulfanyl]acetate (PubChem CID 116686834) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is tert-butyl 2-[(3-aminophenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3-aminophenyl)methylsulfanyl]acetate
PubChem CID116686834
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Nametert-butyl 2-[(3-aminophenyl)methylsulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSCc1cccc(N)c1
InChIInChI=1S/C13H19NO2S/c1-13(2,3)16-12(15)9-17-8-10-5-4-6-11(14)7-10/h4-7H,8-9,14H2,1-3H3
InChIKeyDSVHBFKXXAIJQR-UHFFFAOYSA-N
XLogP2.84
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(3-chlorophenyl)methylsulfanyl]acetate
CID 78973307
tert-butyl 2-[2-(3-aminoanilino)-2-oxoethyl]sulfanylacetate
CID 116686812
tert-butyl 2-[(5-amino-2-methoxyphenyl)methylsulfanyl]acetate
CID 116686926
4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 115571935
tert-butyl N-[4-(3-aminophenyl)butyl]carbamate
CID 122523747
tert-butyl 2-[(3-aminobenzoyl)amino]acetate
CID 20745560
tert-butyl 2-(4-amino-2-methylphenyl)sulfanylacetate
CID 43302830
tert-butyl 2-[2-(4-aminophenyl)-2-hydroxyethyl]sulfanylacetate
CID 116686958
tert-butyl N-[(3-aminophenyl)methyl]-N-formylcarbamate
CID 145044979
tert-butyl 2-(anthracen-1-ylmethylsulfanyl)acetate
CID 88949513
tert-butyl 2-[4-[(3-aminophenyl)methyl]-3-methylpiperazin-1-yl]acetate
CID 118429370
3-[(3-aminophenyl)methylsulfanyl]propane-1,2-diol
CID 79682804

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-aminophenyl)methylsulfanyl]acetate?
The IUPAC name of tert-butyl 2-[(3-aminophenyl)methylsulfanyl]acetate (CID 116686834) is tert-butyl 2-[(3-aminophenyl)methylsulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[(3-aminophenyl)methylsulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[(3-aminophenyl)methylsulfanyl]acetate is CC(C)(C)OC(=O)CSCc1cccc(N)c1.
What is the InChIKey of tert-butyl 2-[(3-aminophenyl)methylsulfanyl]acetate?
The InChIKey is DSVHBFKXXAIJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-13(2,3)16-12(15)9-17-8-10-5-4-6-11(14)7-10/h4-7H,8-9,14H2,1-3H3.
What are the key properties of tert-butyl 2-[(3-aminophenyl)methylsulfanyl]acetate?
tert-butyl 2-[(3-aminophenyl)methylsulfanyl]acetate has a molecular weight of 253.37 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-aminophenyl)methylsulfanyl]acetate is sourced from PubChem (CID 116686834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).