ethyl 2-[4-(aminomethyl)phenyl]sulfanylacetate

C11H15NO2S — CID 63808556

IUPACethyl 2-[4-(aminomethyl)phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(CN)cc1
InChIInChI=1S/C11H15NO2S/c1-2-14-11(13)8-15-10-5-3-9(7-12)4-6-10/h3-6H,2,7-8,12H2,1H3
InChIKeyAZYJWGRIEPGKCW-UHFFFAOYSA-N
MW225.31 g/mol
LogP1.80
Rot. Bonds5

About ethyl 2-[4-(aminomethyl)phenyl]sulfanylacetate

ethyl 2-[4-(aminomethyl)phenyl]sulfanylacetate (PubChem CID 63808556) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is ethyl 2-[4-(aminomethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(aminomethyl)phenyl]sulfanylacetate
PubChem CID63808556
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Nameethyl 2-[4-(aminomethyl)phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(CN)cc1
InChIInChI=1S/C11H15NO2S/c1-2-14-11(13)8-15-10-5-3-9(7-12)4-6-10/h3-6H,2,7-8,12H2,1H3
InChIKeyAZYJWGRIEPGKCW-UHFFFAOYSA-N
XLogP1.80
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-(aminomethyl)phenyl]sulfanylacetate
CID 63807676
ethyl 3-[4-(aminomethyl)phenyl]sulfanylpropanoate
CID 69208955
ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371
ethyl 2-[4-[(tert-butylamino)methyl]phenyl]sulfanylacetate
CID 63808211
ethyl 2-[4-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate
CID 55240397
ethyl 2-(3-chlorophenyl)sulfanylacetate
CID 62648053
methyl (E)-3-[4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]prop-2-enoate
CID 10564709
ethyl 2-thiophen-3-ylsulfanylacetate
CID 13099962
ethyl 2-[4-[4-(diethylamino)benzoyl]phenyl]sulfanylacetate
CID 176827240
(4-ethylsulfanylphenyl)methanamine
CID 12842467
ethyl 2-(4-amino-3-carbamoylphenyl)sulfanylacetate
CID 54979960
benzyl 2-(4-methylphenyl)sulfanylacetate
CID 162405759

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(aminomethyl)phenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-(aminomethyl)phenyl]sulfanylacetate (CID 63808556) is ethyl 2-[4-(aminomethyl)phenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-(aminomethyl)phenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-(aminomethyl)phenyl]sulfanylacetate is CCOC(=O)CSc1ccc(CN)cc1.
What is the InChIKey of ethyl 2-[4-(aminomethyl)phenyl]sulfanylacetate?
The InChIKey is AZYJWGRIEPGKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-2-14-11(13)8-15-10-5-3-9(7-12)4-6-10/h3-6H,2,7-8,12H2,1H3.
What are the key properties of ethyl 2-[4-(aminomethyl)phenyl]sulfanylacetate?
ethyl 2-[4-(aminomethyl)phenyl]sulfanylacetate has a molecular weight of 225.31 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(aminomethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 63808556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).