ethyl 2-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]acetate

C10H11Cl2NO2S — CID 62887403

IUPACethyl 2-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1nc(Cl)ccc1Cl
InChIInChI=1S/C10H11Cl2NO2S/c1-2-15-10(14)6-16-5-8-7(11)3-4-9(12)13-8/h3-4H,2,5-6H2,1H3
InChIKeyNPPLPUYPDHRSER-UHFFFAOYSA-N
MW280.18 g/mol
LogP3.18
Rot. Bonds5

About ethyl 2-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]acetate

ethyl 2-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]acetate (PubChem CID 62887403) has the molecular formula C10H11Cl2NO2S and a molecular weight of 280.18 g/mol. Its IUPAC name is ethyl 2-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]acetate
PubChem CID62887403
Molecular FormulaC10H11Cl2NO2S
Molecular Weight280.18 g/mol
Exact Mass278.99
IUPAC Nameethyl 2-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1nc(Cl)ccc1Cl
InChIInChI=1S/C10H11Cl2NO2S/c1-2-15-10(14)6-16-5-8-7(11)3-4-9(12)13-8/h3-4H,2,5-6H2,1H3
InChIKeyNPPLPUYPDHRSER-UHFFFAOYSA-N
XLogP3.18
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.18
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]acetate?
The IUPAC name of ethyl 2-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]acetate (CID 62887403) is ethyl 2-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]acetate is CCOC(=O)CSCc1nc(Cl)ccc1Cl.
What is the InChIKey of ethyl 2-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]acetate?
The InChIKey is NPPLPUYPDHRSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NO2S/c1-2-15-10(14)6-16-5-8-7(11)3-4-9(12)13-8/h3-4H,2,5-6H2,1H3.
What are the key properties of ethyl 2-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]acetate?
ethyl 2-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]acetate has a molecular weight of 280.18 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]acetate is sourced from PubChem (CID 62887403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).