4,5-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline

C14H11Cl2NO2S — CID 115478328

IUPAC4,5-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
SMILESNc1cc(Cl)c(Cl)cc1Sc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H11Cl2NO2S/c15-9-6-11(17)14(7-10(9)16)20-8-1-2-12-13(5-8)19-4-3-18-12/h1-2,5-7H,3-4,17H2
InChIKeyQRERGNCBOQMBQW-UHFFFAOYSA-N
MW328.22 g/mol
LogP4.50
Rot. Bonds2

About 4,5-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline

4,5-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline (PubChem CID 115478328) has the molecular formula C14H11Cl2NO2S and a molecular weight of 328.22 g/mol. Its IUPAC name is 4,5-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline.

Molecular Properties

Compound Name4,5-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
PubChem CID115478328
Molecular FormulaC14H11Cl2NO2S
Molecular Weight328.22 g/mol
Exact Mass326.99
IUPAC Name4,5-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
SMILESNc1cc(Cl)c(Cl)cc1Sc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H11Cl2NO2S/c15-9-6-11(17)14(7-10(9)16)20-8-1-2-12-13(5-8)19-4-3-18-12/h1-2,5-7H,3-4,17H2
InChIKeyQRERGNCBOQMBQW-UHFFFAOYSA-N
XLogP4.50
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478293
5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478265
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylaniline
CID 115478283
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4-methoxyaniline
CID 115478329
3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzamide
CID 115478319
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methylaniline
CID 115479688
3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478273
5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridin-3-amine
CID 115478291
2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyridine
CID 83269545
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzonitrile
CID 115478412
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
CID 115478528
5-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid
CID 115478707

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline?
The IUPAC name of 4,5-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline (CID 115478328) is 4,5-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline.
What is the SMILES notation for 4,5-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline?
The canonical SMILES for 4,5-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline is Nc1cc(Cl)c(Cl)cc1Sc1ccc2c(c1)OCCO2.
What is the InChIKey of 4,5-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline?
The InChIKey is QRERGNCBOQMBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO2S/c15-9-6-11(17)14(7-10(9)16)20-8-1-2-12-13(5-8)19-4-3-18-12/h1-2,5-7H,3-4,17H2.
What are the key properties of 4,5-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline?
4,5-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline has a molecular weight of 328.22 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline is sourced from PubChem (CID 115478328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).