2-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]ethyl]pyridine

C17H18ClNO2S — CID 78860421

IUPAC2-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]ethyl]pyridine
SMILESClc1cc(CSCCc2ccccn2)cc2c1OCCCO2
InChIInChI=1S/C17H18ClNO2S/c18-15-10-13(11-16-17(15)21-8-3-7-20-16)12-22-9-5-14-4-1-2-6-19-14/h1-2,4,6,10-11H,3,5,7-9,12H2
InChIKeyFLIMUZJLKKUEEY-UHFFFAOYSA-N
MW335.86 g/mol
LogP4.37
Rot. Bonds5

About 2-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]ethyl]pyridine

2-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]ethyl]pyridine (PubChem CID 78860421) has the molecular formula C17H18ClNO2S and a molecular weight of 335.86 g/mol. Its IUPAC name is 2-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]ethyl]pyridine.

Molecular Properties

Compound Name2-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]ethyl]pyridine
PubChem CID78860421
Molecular FormulaC17H18ClNO2S
Molecular Weight335.86 g/mol
Exact Mass335.07
IUPAC Name2-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]ethyl]pyridine
SMILESClc1cc(CSCCc2ccccn2)cc2c1OCCCO2
InChIInChI=1S/C17H18ClNO2S/c18-15-10-13(11-16-17(15)21-8-3-7-20-16)12-22-9-5-14-4-1-2-6-19-14/h1-2,4,6,10-11H,3,5,7-9,12H2
InChIKeyFLIMUZJLKKUEEY-UHFFFAOYSA-N
XLogP4.37
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]ethyl]pyridine with MolForge

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Related Compounds

2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]ethanol
CID 43417029
2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]pyridine
CID 2172820
6-chloro-8-(2-propan-2-yloxyethylsulfanylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 78849205
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192291
2-[2-[(3-fluorophenyl)methylsulfanyl]ethyl]pyridine
CID 78860419
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanamine
CID 43143769
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-3-methylquinoxaline
CID 112795966
5-methyl-3-(2-pyridin-2-ylethylsulfanylmethyl)-1,2-oxazole
CID 78860958
pyridin-2-ylmethyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 38021766
5-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethylsulfanyl]-1H-1,2,4-triazole
CID 84599010
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-propan-2-ylacetamide
CID 8970109
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N'-pyrimidin-2-ylacetohydrazide
CID 71898350

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]ethyl]pyridine?
The IUPAC name of 2-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]ethyl]pyridine (CID 78860421) is 2-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]ethyl]pyridine.
What is the SMILES notation for 2-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]ethyl]pyridine?
The canonical SMILES for 2-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]ethyl]pyridine is Clc1cc(CSCCc2ccccn2)cc2c1OCCCO2.
What is the InChIKey of 2-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]ethyl]pyridine?
The InChIKey is FLIMUZJLKKUEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2S/c18-15-10-13(11-16-17(15)21-8-3-7-20-16)12-22-9-5-14-4-1-2-6-19-14/h1-2,4,6,10-11H,3,5,7-9,12H2.
What are the key properties of 2-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]ethyl]pyridine?
2-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]ethyl]pyridine has a molecular weight of 335.86 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]ethyl]pyridine is sourced from PubChem (CID 78860421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).