5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-methylbenzoic acid

C14H11Cl2NO2S — CID 106993416

IUPAC5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-methylbenzoic acid
SMILESCc1ccc(SCc2ccc(Cl)nc2Cl)cc1C(=O)O
InChIInChI=1S/C14H11Cl2NO2S/c1-8-2-4-10(6-11(8)14(18)19)20-7-9-3-5-12(15)17-13(9)16/h2-6H,7H2,1H3,(H,18,19)
InChIKeyJVPNUMAWYWVXLL-UHFFFAOYSA-N
MW328.22 g/mol
LogP4.69
Rot. Bonds4

About 5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-methylbenzoic acid

5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-methylbenzoic acid (PubChem CID 106993416) has the molecular formula C14H11Cl2NO2S and a molecular weight of 328.22 g/mol. Its IUPAC name is 5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-methylbenzoic acid
PubChem CID106993416
Molecular FormulaC14H11Cl2NO2S
Molecular Weight328.22 g/mol
Exact Mass326.99
IUPAC Name5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-methylbenzoic acid
SMILESCc1ccc(SCc2ccc(Cl)nc2Cl)cc1C(=O)O
InChIInChI=1S/C14H11Cl2NO2S/c1-8-2-4-10(6-11(8)14(18)19)20-7-9-3-5-12(15)17-13(9)16/h2-6H,7H2,1H3,(H,18,19)
InChIKeyJVPNUMAWYWVXLL-UHFFFAOYSA-N
XLogP4.69
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
CID 106993415
5-[(2-fluorophenyl)methylsulfanyl]-2-methylbenzoic acid
CID 113371729
2-methyl-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoic acid
CID 113371755
5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylbenzoic acid
CID 113371772
2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine
CID 106994811
2-chloro-5-[(2-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
CID 113371599
2-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]benzoic acid
CID 113371748
2-chloro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid
CID 113371620
5-(2-tert-butylsulfonylethylsulfanyl)-2-methylbenzoic acid
CID 106721901
2-chloro-5-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
CID 113371628
5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
CID 116518727
2,6-dichloro-3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]pyridine
CID 106994859

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-methylbenzoic acid?
The IUPAC name of 5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-methylbenzoic acid (CID 106993416) is 5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-methylbenzoic acid is Cc1ccc(SCc2ccc(Cl)nc2Cl)cc1C(=O)O.
What is the InChIKey of 5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-methylbenzoic acid?
The InChIKey is JVPNUMAWYWVXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO2S/c1-8-2-4-10(6-11(8)14(18)19)20-7-9-3-5-12(15)17-13(9)16/h2-6H,7H2,1H3,(H,18,19).
What are the key properties of 5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-methylbenzoic acid?
5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-methylbenzoic acid has a molecular weight of 328.22 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-methylbenzoic acid is sourced from PubChem (CID 106993416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).