ethyl 2-(4-amino-3-propan-2-yloxyphenyl)sulfanylacetate

C13H19NO3S — CID 83002497

IUPACethyl 2-(4-amino-3-propan-2-yloxyphenyl)sulfanylacetate
SMILESCCOC(=O)CSc1ccc(N)c(OC(C)C)c1
InChIInChI=1S/C13H19NO3S/c1-4-16-13(15)8-18-10-5-6-11(14)12(7-10)17-9(2)3/h5-7,9H,4,8,14H2,1-3H3
InChIKeyMCJICWXIKLSCBW-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.71
Rot. Bonds6

About ethyl 2-(4-amino-3-propan-2-yloxyphenyl)sulfanylacetate

ethyl 2-(4-amino-3-propan-2-yloxyphenyl)sulfanylacetate (PubChem CID 83002497) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is ethyl 2-(4-amino-3-propan-2-yloxyphenyl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(4-amino-3-propan-2-yloxyphenyl)sulfanylacetate
PubChem CID83002497
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Nameethyl 2-(4-amino-3-propan-2-yloxyphenyl)sulfanylacetate
SMILESCCOC(=O)CSc1ccc(N)c(OC(C)C)c1
InChIInChI=1S/C13H19NO3S/c1-4-16-13(15)8-18-10-5-6-11(14)12(7-10)17-9(2)3/h5-7,9H,4,8,14H2,1-3H3
InChIKeyMCJICWXIKLSCBW-UHFFFAOYSA-N
XLogP2.71
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.71
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

ethyl 2-(4-amino-3-carbamoylphenyl)sulfanylacetate
CID 54979960
4-(3-methylbutylsulfanyl)-2-propan-2-yloxyaniline
CID 107748158
4-(2-methoxyethylsulfanyl)-2-propan-2-yloxyaniline
CID 83002282
4-benzylsulfanyl-2-propan-2-yloxyaniline
CID 83002704
ethyl 3-(3-amino-4-propan-2-yloxyphenyl)-3-oxopropanoate
CID 82201633
ethyl 2-[3-(difluoromethoxy)phenyl]sulfanylacetate
CID 166669650
ethyl 2-[4-(aminomethyl)phenyl]sulfanylacetate
CID 63808556
ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371
ethyl 2-(3-chlorophenyl)sulfanylacetate
CID 62648053
ethyl 2-(3-amino-5-methylphenyl)sulfanylacetate
CID 112648761
butyl 2-(4-amino-3-fluorophenyl)sulfanylacetate
CID 79141628
ethyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-(methylamino)benzoate
CID 139667708

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-amino-3-propan-2-yloxyphenyl)sulfanylacetate?
The IUPAC name of ethyl 2-(4-amino-3-propan-2-yloxyphenyl)sulfanylacetate (CID 83002497) is ethyl 2-(4-amino-3-propan-2-yloxyphenyl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(4-amino-3-propan-2-yloxyphenyl)sulfanylacetate?
The canonical SMILES for ethyl 2-(4-amino-3-propan-2-yloxyphenyl)sulfanylacetate is CCOC(=O)CSc1ccc(N)c(OC(C)C)c1.
What is the InChIKey of ethyl 2-(4-amino-3-propan-2-yloxyphenyl)sulfanylacetate?
The InChIKey is MCJICWXIKLSCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-4-16-13(15)8-18-10-5-6-11(14)12(7-10)17-9(2)3/h5-7,9H,4,8,14H2,1-3H3.
What are the key properties of ethyl 2-(4-amino-3-propan-2-yloxyphenyl)sulfanylacetate?
ethyl 2-(4-amino-3-propan-2-yloxyphenyl)sulfanylacetate has a molecular weight of 269.37 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-amino-3-propan-2-yloxyphenyl)sulfanylacetate is sourced from PubChem (CID 83002497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).