ethyl 2-[4-(aminomethyl)-2-cyano-3-sulfanylphenyl]acetate

C12H14N2O2S — CID 134652272

IUPACethyl 2-[4-(aminomethyl)-2-cyano-3-sulfanylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(CN)c(S)c1C#N
InChIInChI=1S/C12H14N2O2S/c1-2-16-11(15)5-8-3-4-9(6-13)12(17)10(8)7-14/h3-4,17H,2,5-6,13H2,1H3
InChIKeyOHKSYDADRFSYKD-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.41
Rot. Bonds4

About ethyl 2-[4-(aminomethyl)-2-cyano-3-sulfanylphenyl]acetate

ethyl 2-[4-(aminomethyl)-2-cyano-3-sulfanylphenyl]acetate (PubChem CID 134652272) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is ethyl 2-[4-(aminomethyl)-2-cyano-3-sulfanylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(aminomethyl)-2-cyano-3-sulfanylphenyl]acetate
PubChem CID134652272
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Nameethyl 2-[4-(aminomethyl)-2-cyano-3-sulfanylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(CN)c(S)c1C#N
InChIInChI=1S/C12H14N2O2S/c1-2-16-11(15)5-8-3-4-9(6-13)12(17)10(8)7-14/h3-4,17H,2,5-6,13H2,1H3
InChIKeyOHKSYDADRFSYKD-UHFFFAOYSA-N
XLogP1.41
TPSA76.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-(aminomethyl)-2-cyano-6-sulfanylphenyl]acetate
CID 134652268
ethyl 2-[2-cyano-4-(difluoromethoxy)-3-sulfanylphenyl]acetate
CID 134640236
ethyl 2-[3-cyano-2-sulfanyl-4-(trifluoromethoxy)phenyl]acetate
CID 134655480
ethyl 2-[2-cyano-4-(hydroxymethyl)-3-methylphenyl]acetate
CID 134632197
ethyl 2-[3-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134652362
ethyl 2-[3-cyano-4-sulfanyl-2-(trifluoromethyl)phenyl]acetate
CID 134654648
ethyl 2-(3-cyano-2-hydroxy-4-methylphenyl)acetate
CID 134632991
ethyl 2-(2-cyano-3-hydroxy-4-iodophenyl)acetate
CID 134655360
ethyl 2-[2-(chloromethyl)-3-cyano-4-sulfanylphenyl]acetate
CID 134640322
ethyl 2-(2-chloro-3-cyano-4-ethylphenyl)acetate
CID 134615165
ethyl 2-(4-cyano-3-fluoro-2-sulfanylphenyl)acetate
CID 134653983
ethyl 2-[5-(aminomethyl)-4-cyano-2-hydroxyphenyl]acetate
CID 134652264

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(aminomethyl)-2-cyano-3-sulfanylphenyl]acetate?
The IUPAC name of ethyl 2-[4-(aminomethyl)-2-cyano-3-sulfanylphenyl]acetate (CID 134652272) is ethyl 2-[4-(aminomethyl)-2-cyano-3-sulfanylphenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(aminomethyl)-2-cyano-3-sulfanylphenyl]acetate?
The canonical SMILES for ethyl 2-[4-(aminomethyl)-2-cyano-3-sulfanylphenyl]acetate is CCOC(=O)Cc1ccc(CN)c(S)c1C#N.
What is the InChIKey of ethyl 2-[4-(aminomethyl)-2-cyano-3-sulfanylphenyl]acetate?
The InChIKey is OHKSYDADRFSYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-2-16-11(15)5-8-3-4-9(6-13)12(17)10(8)7-14/h3-4,17H,2,5-6,13H2,1H3.
What are the key properties of ethyl 2-[4-(aminomethyl)-2-cyano-3-sulfanylphenyl]acetate?
ethyl 2-[4-(aminomethyl)-2-cyano-3-sulfanylphenyl]acetate has a molecular weight of 250.32 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(aminomethyl)-2-cyano-3-sulfanylphenyl]acetate is sourced from PubChem (CID 134652272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).