2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyridine

C14H12ClNO2S — CID 83269545

IUPAC2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyridine
SMILESCc1cnc(Cl)cc1Sc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H12ClNO2S/c1-9-8-16-14(15)7-13(9)19-10-2-3-11-12(6-10)18-5-4-17-11/h2-3,6-8H,4-5H2,1H3
InChIKeyAOFKCYVFYVBLQZ-UHFFFAOYSA-N
MW293.78 g/mol
LogP3.97
Rot. Bonds2

About 2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyridine

2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyridine (PubChem CID 83269545) has the molecular formula C14H12ClNO2S and a molecular weight of 293.78 g/mol. Its IUPAC name is 2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyridine.

Molecular Properties

Compound Name2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyridine
PubChem CID83269545
Molecular FormulaC14H12ClNO2S
Molecular Weight293.78 g/mol
Exact Mass293.03
IUPAC Name2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyridine
SMILESCc1cnc(Cl)cc1Sc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H12ClNO2S/c1-9-8-16-14(15)7-13(9)19-10-2-3-11-12(6-10)18-5-4-17-11/h2-3,6-8H,4-5H2,1H3
InChIKeyAOFKCYVFYVBLQZ-UHFFFAOYSA-N
XLogP3.97
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 53.97
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 2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyridine?
The IUPAC name of 2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyridine (CID 83269545) is 2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyridine.
What is the SMILES notation for 2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyridine?
The canonical SMILES for 2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyridine is Cc1cnc(Cl)cc1Sc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyridine?
The InChIKey is AOFKCYVFYVBLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2S/c1-9-8-16-14(15)7-13(9)19-10-2-3-11-12(6-10)18-5-4-17-11/h2-3,6-8H,4-5H2,1H3.
What are the key properties of 2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyridine?
2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyridine has a molecular weight of 293.78 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyridine is sourced from PubChem (CID 83269545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).