ethyl 2-(3-amino-5-methylphenyl)sulfanylacetate

C11H15NO2S — CID 112648761

IUPACethyl 2-(3-amino-5-methylphenyl)sulfanylacetate
SMILESCCOC(=O)CSc1cc(C)cc(N)c1
InChIInChI=1S/C11H15NO2S/c1-3-14-11(13)7-15-10-5-8(2)4-9(12)6-10/h4-6H,3,7,12H2,1-2H3
InChIKeyWOXOUMBIPCNPBH-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.23
Rot. Bonds4

About ethyl 2-(3-amino-5-methylphenyl)sulfanylacetate

ethyl 2-(3-amino-5-methylphenyl)sulfanylacetate (PubChem CID 112648761) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is ethyl 2-(3-amino-5-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(3-amino-5-methylphenyl)sulfanylacetate
PubChem CID112648761
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Nameethyl 2-(3-amino-5-methylphenyl)sulfanylacetate
SMILESCCOC(=O)CSc1cc(C)cc(N)c1
InChIInChI=1S/C11H15NO2S/c1-3-14-11(13)7-15-10-5-8(2)4-9(12)6-10/h4-6H,3,7,12H2,1-2H3
InChIKeyWOXOUMBIPCNPBH-UHFFFAOYSA-N
XLogP2.23
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.23
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

methyl 3-(3-amino-5-methylphenyl)sulfanylpropanoate
CID 112648758
3-methyl-5-propylsulfanylaniline
CID 112648741
ethyl 2-(4-amino-3-carbamoylphenyl)sulfanylacetate
CID 54979960
ethyl 2-[4-(aminomethyl)phenyl]sulfanylacetate
CID 63808556
ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371
ethyl 2-(4-amino-2-carbamoyl-6-chlorophenyl)sulfanylacetate
CID 107198568
ethyl 2-(3-chlorophenyl)sulfanylacetate
CID 62648053
ethyl 3-amino-5-ethylsulfanylbenzoate
CID 69357378
ethyl 2-thiophen-3-ylsulfanylacetate
CID 13099962
ethyl 2-(4-amino-3-propan-2-yloxyphenyl)sulfanylacetate
CID 83002497
ethyl 5-(3-methylphenyl)sulfanyl-4-oxopentanoate
CID 66323173
ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate
CID 78974740

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-amino-5-methylphenyl)sulfanylacetate?
The IUPAC name of ethyl 2-(3-amino-5-methylphenyl)sulfanylacetate (CID 112648761) is ethyl 2-(3-amino-5-methylphenyl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(3-amino-5-methylphenyl)sulfanylacetate?
The canonical SMILES for ethyl 2-(3-amino-5-methylphenyl)sulfanylacetate is CCOC(=O)CSc1cc(C)cc(N)c1.
What is the InChIKey of ethyl 2-(3-amino-5-methylphenyl)sulfanylacetate?
The InChIKey is WOXOUMBIPCNPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-3-14-11(13)7-15-10-5-8(2)4-9(12)6-10/h4-6H,3,7,12H2,1-2H3.
What are the key properties of ethyl 2-(3-amino-5-methylphenyl)sulfanylacetate?
ethyl 2-(3-amino-5-methylphenyl)sulfanylacetate has a molecular weight of 225.31 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-amino-5-methylphenyl)sulfanylacetate is sourced from PubChem (CID 112648761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).