4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine

C14H12ClNO2S — CID 97237765

IUPAC4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine
SMILESClc1cc2c(c(CSc3ccncc3)c1)OCOC2
InChIInChI=1S/C14H12ClNO2S/c15-12-5-10-7-17-9-18-14(10)11(6-12)8-19-13-1-3-16-4-2-13/h1-6H,7-9H2
InChIKeyYZIHEGQAZKNJCF-UHFFFAOYSA-N
MW293.77 g/mol
LogP3.89
Rot. Bonds3

About 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine

4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine (PubChem CID 97237765) has the molecular formula C14H12ClNO2S and a molecular weight of 293.77 g/mol. Its IUPAC name is 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine.

Molecular Properties

Compound Name4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine
PubChem CID97237765
Molecular FormulaC14H12ClNO2S
Molecular Weight293.77 g/mol
Exact Mass293.03
IUPAC Name4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine
SMILESClc1cc2c(c(CSc3ccncc3)c1)OCOC2
InChIInChI=1S/C14H12ClNO2S/c15-12-5-10-7-17-9-18-14(10)11(6-12)8-19-13-1-3-16-4-2-13/h1-6H,7-9H2
InChIKeyYZIHEGQAZKNJCF-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-8-[(2,6-dichlorophenyl)sulfanylmethyl]-4H-1,3-benzodioxine
CID 7466968
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]aniline
CID 2803798
4-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]pyridine
CID 30764684
6-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridin-3-amine
CID 43300931
4-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
CID 27041931
6-chloro-8-(ethylsulfanylmethyl)-4H-1,3-benzodioxine
CID 165347689
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
CID 17458708
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-6-methylaniline
CID 79131094
(6-chloro-4H-1,3-benzodioxin-8-yl)methanol
CID 16770161
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78763602
[4-amino-5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanol
CID 38112425
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
CID 136685529

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine?
The IUPAC name of 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine (CID 97237765) is 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine.
What is the SMILES notation for 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine?
The canonical SMILES for 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine is Clc1cc2c(c(CSc3ccncc3)c1)OCOC2.
What is the InChIKey of 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine?
The InChIKey is YZIHEGQAZKNJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2S/c15-12-5-10-7-17-9-18-14(10)11(6-12)8-19-13-1-3-16-4-2-13/h1-6H,7-9H2.
What are the key properties of 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine?
4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine has a molecular weight of 293.77 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine is sourced from PubChem (CID 97237765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).