methyl 3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate

C11H13Cl2NO2S — CID 106993407

IUPACmethyl 3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate
SMILESCOC(=O)CC(C)SCc1ccc(Cl)nc1Cl
InChIInChI=1S/C11H13Cl2NO2S/c1-7(5-10(15)16-2)17-6-8-3-4-9(12)14-11(8)13/h3-4,7H,5-6H2,1-2H3
InChIKeyXASDSFQUYUNCDT-UHFFFAOYSA-N
MW294.20 g/mol
LogP3.57
Rot. Bonds5

About methyl 3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate

methyl 3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate (PubChem CID 106993407) has the molecular formula C11H13Cl2NO2S and a molecular weight of 294.20 g/mol. Its IUPAC name is methyl 3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate
PubChem CID106993407
Molecular FormulaC11H13Cl2NO2S
Molecular Weight294.20 g/mol
Exact Mass293.00
IUPAC Namemethyl 3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate
SMILESCOC(=O)CC(C)SCc1ccc(Cl)nc1Cl
InChIInChI=1S/C11H13Cl2NO2S/c1-7(5-10(15)16-2)17-6-8-3-4-9(12)14-11(8)13/h3-4,7H,5-6H2,1-2H3
InChIKeyXASDSFQUYUNCDT-UHFFFAOYSA-N
XLogP3.57
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 53.57
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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Related Compounds

methyl 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoate
CID 114847721
methyl 3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate
CID 116518718
methyl 3-[(3-chloro-4-pyridinyl)methylsulfanyl]butanoate
CID 66114393
methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]butanoate
CID 66114403
methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]butanoate
CID 110005388
methyl (3S)-3-[(4-cyano-2-fluorophenyl)methylsulfanyl]butanoate
CID 96503504
5-(2,6-dichloro-3-pyridinyl)-4-methylpentan-2-one
CID 155376785
methyl (3S)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]butanoate
CID 96503472
3-[(2-chloro-3-pyridinyl)methylsulfanyl]butanoic acid
CID 66138944
methyl 3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]butanoate
CID 66114843
methyl 4-(6-chloropyridazin-3-yl)-3,4-dihydroxybutanoate
CID 171896642
methyl (3S)-3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butanoate
CID 96503422

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate?
The IUPAC name of methyl 3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate (CID 106993407) is methyl 3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate.
What is the SMILES notation for methyl 3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate?
The canonical SMILES for methyl 3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate is COC(=O)CC(C)SCc1ccc(Cl)nc1Cl.
What is the InChIKey of methyl 3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate?
The InChIKey is XASDSFQUYUNCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO2S/c1-7(5-10(15)16-2)17-6-8-3-4-9(12)14-11(8)13/h3-4,7H,5-6H2,1-2H3.
What are the key properties of methyl 3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate?
methyl 3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate has a molecular weight of 294.20 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate is sourced from PubChem (CID 106993407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).