ethyl 2-[5-(1-sulfanylethyl)-2-pyridinyl]acetate

C11H15NO2S — CID 139459101

IUPACethyl 2-[5-(1-sulfanylethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ccc(C(C)S)cn1
InChIInChI=1S/C11H15NO2S/c1-3-14-11(13)6-10-5-4-9(7-12-10)8(2)15/h4-5,7-8,15H,3,6H2,1-2H3
InChIKeyWTYSCLUKVHVMEQ-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.18
Rot. Bonds4

About ethyl 2-[5-(1-sulfanylethyl)-2-pyridinyl]acetate

ethyl 2-[5-(1-sulfanylethyl)-2-pyridinyl]acetate (PubChem CID 139459101) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is ethyl 2-[5-(1-sulfanylethyl)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(1-sulfanylethyl)-2-pyridinyl]acetate
PubChem CID139459101
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Nameethyl 2-[5-(1-sulfanylethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ccc(C(C)S)cn1
InChIInChI=1S/C11H15NO2S/c1-3-14-11(13)6-10-5-4-9(7-12-10)8(2)15/h4-5,7-8,15H,3,6H2,1-2H3
InChIKeyWTYSCLUKVHVMEQ-UHFFFAOYSA-N
XLogP2.18
TPSA39.19 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 ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[5-(1-sulfanylethyl)-2-pyridinyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(5-chlorosulfonyl-2-pyridinyl)acetate
CID 107334856
ethyl (3S)-3-amino-3-(6-chloro-3-pyridinyl)propanoate
CID 171218331
tert-butyl 2-[5-(2-methylpentan-3-yl)-2-pyridinyl]acetate
CID 130224484
ethyl 2-(5-amino-4-methyl-2-pyridinyl)acetate
CID 133098372
N,N-dimethyl-2-(5-propan-2-yl-2-pyridinyl)acetamide
CID 176600306
ethyl (2R)-2-(6-chloro-3-pyridinyl)propanoate
CID 124564561
ethyl 2-(4-bromo-5-chloro-2-pyridinyl)acetate
CID 133098224
ethyl 4-(6-amino-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171896832
ethyl 2-(6-chloropyrazin-2-yl)acetate
CID 52987963
ethyl 2-[4-[(1R)-1-aminoethyl]phenyl]acetate;hydrochloride
CID 155291481
2-propan-2-yloxyethyl 2-(5-amino-2-pyridinyl)acetate
CID 107339957
ethyl 2-[6-(aminomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134669121

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(1-sulfanylethyl)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-(1-sulfanylethyl)-2-pyridinyl]acetate (CID 139459101) is ethyl 2-[5-(1-sulfanylethyl)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-(1-sulfanylethyl)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-(1-sulfanylethyl)-2-pyridinyl]acetate is CCOC(=O)Cc1ccc(C(C)S)cn1.
What is the InChIKey of ethyl 2-[5-(1-sulfanylethyl)-2-pyridinyl]acetate?
The InChIKey is WTYSCLUKVHVMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-3-14-11(13)6-10-5-4-9(7-12-10)8(2)15/h4-5,7-8,15H,3,6H2,1-2H3.
What are the key properties of ethyl 2-[5-(1-sulfanylethyl)-2-pyridinyl]acetate?
ethyl 2-[5-(1-sulfanylethyl)-2-pyridinyl]acetate has a molecular weight of 225.31 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(1-sulfanylethyl)-2-pyridinyl]acetate is sourced from PubChem (CID 139459101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).