2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine

C14H12ClNO2S — CID 78918860

IUPAC2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine
SMILESClc1ncccc1CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H12ClNO2S/c15-14-10(2-1-5-16-14)9-19-11-3-4-12-13(8-11)18-7-6-17-12/h1-5,8H,6-7,9H2
InChIKeyOSHGQYWAPTTXMN-UHFFFAOYSA-N
MW293.77 g/mol
LogP3.80
Rot. Bonds3

About 2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine

2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine (PubChem CID 78918860) has the molecular formula C14H12ClNO2S and a molecular weight of 293.77 g/mol. Its IUPAC name is 2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine.

Molecular Properties

Compound Name2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine
PubChem CID78918860
Molecular FormulaC14H12ClNO2S
Molecular Weight293.77 g/mol
Exact Mass293.03
IUPAC Name2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine
SMILESClc1ncccc1CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H12ClNO2S/c15-14-10(2-1-5-16-14)9-19-11-3-4-12-13(8-11)18-7-6-17-12/h1-5,8H,6-7,9H2
InChIKeyOSHGQYWAPTTXMN-UHFFFAOYSA-N
XLogP3.80
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 53.80
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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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-N-methylpyridin-2-amine
CID 115478990
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine-2-carboxylic acid
CID 115479221
6-[(2-bromophenyl)methylsulfanyl]-2,3-dihydro-1,4-benzodioxine
CID 78906295
[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid
CID 115478827
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-2-pyridinyl]methanamine
CID 115478681
3-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)aniline
CID 115478403
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-4-fluoroaniline
CID 78985185
2-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3,4-thiadiazole
CID 115479668
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-N-ethylpyridin-2-amine
CID 115478991
3-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine
CID 113318405
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)pyridin-2-amine
CID 115480146
(2S)-N-(2-chloro-3-pyridinyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 8988629

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine?
The IUPAC name of 2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine (CID 78918860) is 2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine.
What is the SMILES notation for 2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine?
The canonical SMILES for 2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine is Clc1ncccc1CSc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine?
The InChIKey is OSHGQYWAPTTXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2S/c15-14-10(2-1-5-16-14)9-19-11-3-4-12-13(8-11)18-7-6-17-12/h1-5,8H,6-7,9H2.
What are the key properties of 2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine?
2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine has a molecular weight of 293.77 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine is sourced from PubChem (CID 78918860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).