ethyl 2-[3-(aminomethyl)-2-cyano-6-sulfanylphenyl]acetate

C12H14N2O2S — CID 134652268

IUPACethyl 2-[3-(aminomethyl)-2-cyano-6-sulfanylphenyl]acetate
SMILESCCOC(=O)Cc1c(S)ccc(CN)c1C#N
InChIInChI=1S/C12H14N2O2S/c1-2-16-12(15)5-9-10(7-14)8(6-13)3-4-11(9)17/h3-4,17H,2,5-6,13H2,1H3
InChIKeyXEKIQUWXCBVJMP-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.41
Rot. Bonds4

About ethyl 2-[3-(aminomethyl)-2-cyano-6-sulfanylphenyl]acetate

ethyl 2-[3-(aminomethyl)-2-cyano-6-sulfanylphenyl]acetate (PubChem CID 134652268) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is ethyl 2-[3-(aminomethyl)-2-cyano-6-sulfanylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(aminomethyl)-2-cyano-6-sulfanylphenyl]acetate
PubChem CID134652268
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Nameethyl 2-[3-(aminomethyl)-2-cyano-6-sulfanylphenyl]acetate
SMILESCCOC(=O)Cc1c(S)ccc(CN)c1C#N
InChIInChI=1S/C12H14N2O2S/c1-2-16-12(15)5-9-10(7-14)8(6-13)3-4-11(9)17/h3-4,17H,2,5-6,13H2,1H3
InChIKeyXEKIQUWXCBVJMP-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-[4-(aminomethyl)-2-cyano-3-sulfanylphenyl]acetate
CID 134652272
ethyl 2-[2-(chloromethyl)-3-cyano-4-sulfanylphenyl]acetate
CID 134640322
ethyl 2-(6-cyano-2-ethyl-3-sulfanylphenyl)acetate
CID 134614206
ethyl 2-[3-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134652362
ethyl 2-[2-cyano-3-ethyl-6-(hydroxymethyl)phenyl]acetate
CID 134615079
ethyl 2-[3-cyano-4-sulfanyl-2-(trifluoromethyl)phenyl]acetate
CID 134654648
ethyl 2-[6-chloro-3-(chloromethyl)-2-cyanophenyl]acetate
CID 134653059
ethyl 2-(6-cyano-2-methoxy-3-sulfanylphenyl)acetate
CID 134654186
ethyl 2-[2,5-dicyano-4-(2-ethoxy-2-oxoethyl)-3,6-dihydroxyphenyl]acetate
CID 176905457
methyl 2-[3-(aminomethyl)-6-chloro-2-cyanophenyl]acetate
CID 134658169
ethyl 2-(2-cyano-6-hydroxy-3-methylphenyl)acetate
CID 134632251
ethyl 2-cyano-6-ethyl-3-sulfanylbenzoate
CID 134614909

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(aminomethyl)-2-cyano-6-sulfanylphenyl]acetate?
The IUPAC name of ethyl 2-[3-(aminomethyl)-2-cyano-6-sulfanylphenyl]acetate (CID 134652268) is ethyl 2-[3-(aminomethyl)-2-cyano-6-sulfanylphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-(aminomethyl)-2-cyano-6-sulfanylphenyl]acetate?
The canonical SMILES for ethyl 2-[3-(aminomethyl)-2-cyano-6-sulfanylphenyl]acetate is CCOC(=O)Cc1c(S)ccc(CN)c1C#N.
What is the InChIKey of ethyl 2-[3-(aminomethyl)-2-cyano-6-sulfanylphenyl]acetate?
The InChIKey is XEKIQUWXCBVJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-2-16-12(15)5-9-10(7-14)8(6-13)3-4-11(9)17/h3-4,17H,2,5-6,13H2,1H3.
What are the key properties of ethyl 2-[3-(aminomethyl)-2-cyano-6-sulfanylphenyl]acetate?
ethyl 2-[3-(aminomethyl)-2-cyano-6-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-[3-(aminomethyl)-2-cyano-6-sulfanylphenyl]acetate is sourced from PubChem (CID 134652268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).