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

C14H13ClN2O2S — CID 43300931

IUPAC6-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridin-3-amine
SMILESNc1ccc(SCc2cc(Cl)cc3c2OCOC3)nc1
InChIInChI=1S/C14H13ClN2O2S/c15-11-3-9-6-18-8-19-14(9)10(4-11)7-20-13-2-1-12(16)5-17-13/h1-5H,6-8,16H2
InChIKeyDTDTTYSQKFZXLO-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.48
Rot. Bonds3

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

6-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridin-3-amine (PubChem CID 43300931) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is 6-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridin-3-amine.

Molecular Properties

Compound Name6-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridin-3-amine
PubChem CID43300931
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Name6-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridin-3-amine
SMILESNc1ccc(SCc2cc(Cl)cc3c2OCOC3)nc1
InChIInChI=1S/C14H13ClN2O2S/c15-11-3-9-6-18-8-19-14(9)10(4-11)7-20-13-2-1-12(16)5-17-13/h1-5H,6-8,16H2
InChIKeyDTDTTYSQKFZXLO-UHFFFAOYSA-N
XLogP3.48
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]aniline
CID 2803798
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
CID 30117657
4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine
CID 97237765
6-chloro-8-[(2,6-dichlorophenyl)sulfanylmethyl]-4H-1,3-benzodioxine
CID 7466968
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-6-methylaniline
CID 79131094
6-chloro-8-(ethylsulfanylmethyl)-4H-1,3-benzodioxine
CID 165347689
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78763602
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
CID 17458708
[4-amino-5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanol
CID 38112425
(6-chloro-4H-1,3-benzodioxin-8-yl)methanol
CID 16770161
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
CID 136685529
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate
CID 8775190

Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridin-3-amine?
The IUPAC name of 6-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridin-3-amine (CID 43300931) is 6-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridin-3-amine.
What is the SMILES notation for 6-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridin-3-amine?
The canonical SMILES for 6-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridin-3-amine is Nc1ccc(SCc2cc(Cl)cc3c2OCOC3)nc1.
What is the InChIKey of 6-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridin-3-amine?
The InChIKey is DTDTTYSQKFZXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c15-11-3-9-6-18-8-19-14(9)10(4-11)7-20-13-2-1-12(16)5-17-13/h1-5H,6-8,16H2.
What are the key properties of 6-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridin-3-amine?
6-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridin-3-amine has a molecular weight of 308.79 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridin-3-amine is sourced from PubChem (CID 43300931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).