6-chloro-8-[(2,6-dichlorophenyl)sulfanylmethyl]-4H-1,3-benzodioxine

C15H11Cl3O2S — CID 7466968

IUPAC6-chloro-8-[(2,6-dichlorophenyl)sulfanylmethyl]-4H-1,3-benzodioxine
SMILESClc1cc2c(c(CSc3c(Cl)cccc3Cl)c1)OCOC2
InChIInChI=1S/C15H11Cl3O2S/c16-11-4-9-6-19-8-20-14(9)10(5-11)7-21-15-12(17)2-1-3-13(15)18/h1-5H,6-8H2
InChIKeyNOZXMANFGLGUMG-UHFFFAOYSA-N
MW361.68 g/mol
LogP5.81
Rot. Bonds3

About 6-chloro-8-[(2,6-dichlorophenyl)sulfanylmethyl]-4H-1,3-benzodioxine

6-chloro-8-[(2,6-dichlorophenyl)sulfanylmethyl]-4H-1,3-benzodioxine (PubChem CID 7466968) has the molecular formula C15H11Cl3O2S and a molecular weight of 361.68 g/mol. Its IUPAC name is 6-chloro-8-[(2,6-dichlorophenyl)sulfanylmethyl]-4H-1,3-benzodioxine.

Molecular Properties

Compound Name6-chloro-8-[(2,6-dichlorophenyl)sulfanylmethyl]-4H-1,3-benzodioxine
PubChem CID7466968
Molecular FormulaC15H11Cl3O2S
Molecular Weight361.68 g/mol
Exact Mass359.95
IUPAC Name6-chloro-8-[(2,6-dichlorophenyl)sulfanylmethyl]-4H-1,3-benzodioxine
SMILESClc1cc2c(c(CSc3c(Cl)cccc3Cl)c1)OCOC2
InChIInChI=1S/C15H11Cl3O2S/c16-11-4-9-6-19-8-20-14(9)10(5-11)7-21-15-12(17)2-1-3-13(15)18/h1-5H,6-8H2
InChIKeyNOZXMANFGLGUMG-UHFFFAOYSA-N
XLogP5.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.68
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]aniline
CID 2803798
4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine
CID 97237765
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-6-methylaniline
CID 79131094
6-chloro-8-(ethylsulfanylmethyl)-4H-1,3-benzodioxine
CID 165347689
6-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridin-3-amine
CID 43300931
(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
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]-4-phenyl-1H-pyrimidin-6-one
CID 136685529
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazole
CID 112776415
(Z)-N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-1-(2,3-dichlorophenyl)methanimine
CID 7701444
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]butan-1-ol
CID 66138360

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[(2,6-dichlorophenyl)sulfanylmethyl]-4H-1,3-benzodioxine?
The IUPAC name of 6-chloro-8-[(2,6-dichlorophenyl)sulfanylmethyl]-4H-1,3-benzodioxine (CID 7466968) is 6-chloro-8-[(2,6-dichlorophenyl)sulfanylmethyl]-4H-1,3-benzodioxine.
What is the SMILES notation for 6-chloro-8-[(2,6-dichlorophenyl)sulfanylmethyl]-4H-1,3-benzodioxine?
The canonical SMILES for 6-chloro-8-[(2,6-dichlorophenyl)sulfanylmethyl]-4H-1,3-benzodioxine is Clc1cc2c(c(CSc3c(Cl)cccc3Cl)c1)OCOC2.
What is the InChIKey of 6-chloro-8-[(2,6-dichlorophenyl)sulfanylmethyl]-4H-1,3-benzodioxine?
The InChIKey is NOZXMANFGLGUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl3O2S/c16-11-4-9-6-19-8-20-14(9)10(5-11)7-21-15-12(17)2-1-3-13(15)18/h1-5H,6-8H2.
What are the key properties of 6-chloro-8-[(2,6-dichlorophenyl)sulfanylmethyl]-4H-1,3-benzodioxine?
6-chloro-8-[(2,6-dichlorophenyl)sulfanylmethyl]-4H-1,3-benzodioxine has a molecular weight of 361.68 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[(2,6-dichlorophenyl)sulfanylmethyl]-4H-1,3-benzodioxine is sourced from PubChem (CID 7466968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).