2-(chloromethyl)-4-(furan-2-ylmethylsulfanyl)-3-methoxypyridine

C12H12ClNO2S — CID 22117326

IUPAC2-(chloromethyl)-4-(furan-2-ylmethylsulfanyl)-3-methoxypyridine
SMILESCOc1c(SCc2ccco2)ccnc1CCl
InChIInChI=1S/C12H12ClNO2S/c1-15-12-10(7-13)14-5-4-11(12)17-8-9-3-2-6-16-9/h2-6H,7-8H2,1H3
InChIKeyHJUPPGSBAOSQQJ-UHFFFAOYSA-N
MW269.75 g/mol
LogP3.71
Rot. Bonds5

About 2-(chloromethyl)-4-(furan-2-ylmethylsulfanyl)-3-methoxypyridine

2-(chloromethyl)-4-(furan-2-ylmethylsulfanyl)-3-methoxypyridine (PubChem CID 22117326) has the molecular formula C12H12ClNO2S and a molecular weight of 269.75 g/mol. Its IUPAC name is 2-(chloromethyl)-4-(furan-2-ylmethylsulfanyl)-3-methoxypyridine.

Molecular Properties

Compound Name2-(chloromethyl)-4-(furan-2-ylmethylsulfanyl)-3-methoxypyridine
PubChem CID22117326
Molecular FormulaC12H12ClNO2S
Molecular Weight269.75 g/mol
Exact Mass269.03
IUPAC Name2-(chloromethyl)-4-(furan-2-ylmethylsulfanyl)-3-methoxypyridine
SMILESCOc1c(SCc2ccco2)ccnc1CCl
InChIInChI=1S/C12H12ClNO2S/c1-15-12-10(7-13)14-5-4-11(12)17-8-9-3-2-6-16-9/h2-6H,7-8H2,1H3
InChIKeyHJUPPGSBAOSQQJ-UHFFFAOYSA-N
XLogP3.71
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethyl)-3,4-dimethoxypyridine
CID 5079722
2-(chloromethyl)-4-(furan-2-ylmethylsulfanyl)pyridine
CID 18689992
8-(furan-2-ylmethylsulfanyl)isoquinolin-5-amine
CID 103140935
5-bromo-2-(furan-2-ylmethylsulfanyl)-4-methoxypyrimidine
CID 106999439
2-(furan-2-ylmethylsulfanyl)-4-methylpyridine
CID 91863097
2-[[4-(3-chloropropylsulfanyl)-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;dihydrochloride
CID 70197194
2-[(2,3-dichlorophenyl)sulfanylmethyl]furan
CID 173213846
1-[2-(furan-2-ylmethylsulfanyl)phenyl]ethanol
CID 63814324
4-(furan-2-ylmethylsulfanyl)-6,7-dimethoxy-2-(trifluoromethyl)quinazoline
CID 21003558
4-(furan-2-ylmethylsulfanyl)-N-propylpyrimidin-2-amine
CID 80893880
N-[6-(furan-2-ylmethylsulfanyl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4,5-trimethoxybenzamide
CID 50773420
acetaldehyde;2-(chloromethyl)furan
CID 174376101

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-(furan-2-ylmethylsulfanyl)-3-methoxypyridine?
The IUPAC name of 2-(chloromethyl)-4-(furan-2-ylmethylsulfanyl)-3-methoxypyridine (CID 22117326) is 2-(chloromethyl)-4-(furan-2-ylmethylsulfanyl)-3-methoxypyridine.
What is the SMILES notation for 2-(chloromethyl)-4-(furan-2-ylmethylsulfanyl)-3-methoxypyridine?
The canonical SMILES for 2-(chloromethyl)-4-(furan-2-ylmethylsulfanyl)-3-methoxypyridine is COc1c(SCc2ccco2)ccnc1CCl.
What is the InChIKey of 2-(chloromethyl)-4-(furan-2-ylmethylsulfanyl)-3-methoxypyridine?
The InChIKey is HJUPPGSBAOSQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2S/c1-15-12-10(7-13)14-5-4-11(12)17-8-9-3-2-6-16-9/h2-6H,7-8H2,1H3.
What are the key properties of 2-(chloromethyl)-4-(furan-2-ylmethylsulfanyl)-3-methoxypyridine?
2-(chloromethyl)-4-(furan-2-ylmethylsulfanyl)-3-methoxypyridine has a molecular weight of 269.75 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-(furan-2-ylmethylsulfanyl)-3-methoxypyridine is sourced from PubChem (CID 22117326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).