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

C14H12ClNO2S — CID 115478293

IUPAC4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
SMILESNc1ccc(Cl)cc1Sc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H12ClNO2S/c15-9-1-3-11(16)14(7-9)19-10-2-4-12-13(8-10)18-6-5-17-12/h1-4,7-8H,5-6,16H2
InChIKeyDKBSUYSVWQGGGH-UHFFFAOYSA-N
MW293.78 g/mol
LogP3.84
Rot. Bonds2

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

4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline (PubChem CID 115478293) has the molecular formula C14H12ClNO2S and a molecular weight of 293.78 g/mol. Its IUPAC name is 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline.

Molecular Properties

Compound Name4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
PubChem CID115478293
Molecular FormulaC14H12ClNO2S
Molecular Weight293.78 g/mol
Exact Mass293.03
IUPAC Name4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
SMILESNc1ccc(Cl)cc1Sc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H12ClNO2S/c15-9-1-3-11(16)14(7-9)19-10-2-4-12-13(8-10)18-6-5-17-12/h1-4,7-8H,5-6,16H2
InChIKeyDKBSUYSVWQGGGH-UHFFFAOYSA-N
XLogP3.84
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 53.84
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

4,5-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478328
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4-methoxyaniline
CID 115478329
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzonitrile
CID 115478412
4-chloro-2-(3,4-difluorophenyl)sulfanylaniline
CID 113315968
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
5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridin-3-amine
CID 115478291
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)aniline
CID 81274653
3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478273
2-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine
CID 115478385
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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline?
The IUPAC name of 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline (CID 115478293) is 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline.
What is the SMILES notation for 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline?
The canonical SMILES for 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline is Nc1ccc(Cl)cc1Sc1ccc2c(c1)OCCO2.
What is the InChIKey of 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline?
The InChIKey is DKBSUYSVWQGGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2S/c15-9-1-3-11(16)14(7-9)19-10-2-4-12-13(8-10)18-6-5-17-12/h1-4,7-8H,5-6,16H2.
What are the key properties of 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline?
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline has a molecular weight of 293.78 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline is sourced from PubChem (CID 115478293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).