methyl 3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate

C11H13Cl2NO2S — CID 116518718

IUPACmethyl 3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate
SMILESCOC(=O)CC(C)SCc1cnc(Cl)cc1Cl
InChIInChI=1S/C11H13Cl2NO2S/c1-7(3-11(15)16-2)17-6-8-5-14-10(13)4-9(8)12/h4-5,7H,3,6H2,1-2H3
InChIKeyRDVQWDFOORQXAC-UHFFFAOYSA-N
MW294.20 g/mol
LogP3.57
Rot. Bonds5

About methyl 3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate

methyl 3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate (PubChem CID 116518718) has the molecular formula C11H13Cl2NO2S and a molecular weight of 294.20 g/mol. Its IUPAC name is methyl 3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate
PubChem CID116518718
Molecular FormulaC11H13Cl2NO2S
Molecular Weight294.20 g/mol
Exact Mass293.00
IUPAC Namemethyl 3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate
SMILESCOC(=O)CC(C)SCc1cnc(Cl)cc1Cl
InChIInChI=1S/C11H13Cl2NO2S/c1-7(3-11(15)16-2)17-6-8-5-14-10(13)4-9(8)12/h4-5,7H,3,6H2,1-2H3
InChIKeyRDVQWDFOORQXAC-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'}

Analyze methyl 3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate 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

methyl 3-[(3-chloro-4-pyridinyl)methylsulfanyl]butanoate
CID 66114393
3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butan-1-ol
CID 116519689
methyl 3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate
CID 106993407
methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]butanoate
CID 66114403
methyl 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoate
CID 114847721
methyl 2-(2-chloro-5-fluoro-4-pyridinyl)acetate
CID 131118984
methyl 2-[6-chloro-4-(difluoromethyl)-3-pyridinyl]acetate
CID 133088361
methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]butanoate
CID 110005388
(2R)-2-acetamido-3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]propanoic acid
CID 107774717
methyl (3S)-3-[(4-cyano-2-fluorophenyl)methylsulfanyl]butanoate
CID 96503504
methyl 3-[(4,6-dichloro-3-pyridinyl)methyl-(2-methoxyethyl)amino]propanoate
CID 116519887
2,4-dichloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine
CID 116519604

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate?
The IUPAC name of methyl 3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate (CID 116518718) is methyl 3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate.
What is the SMILES notation for methyl 3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate?
The canonical SMILES for methyl 3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate is COC(=O)CC(C)SCc1cnc(Cl)cc1Cl.
What is the InChIKey of methyl 3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate?
The InChIKey is RDVQWDFOORQXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO2S/c1-7(3-11(15)16-2)17-6-8-5-14-10(13)4-9(8)12/h4-5,7H,3,6H2,1-2H3.
What are the key properties of methyl 3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate?
methyl 3-[(4,6-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-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate is sourced from PubChem (CID 116518718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).