2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]aniline

C15H14ClNO2S — CID 2803798

IUPAC2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]aniline
SMILESNc1ccccc1SCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C15H14ClNO2S/c16-12-5-10-7-18-9-19-15(10)11(6-12)8-20-14-4-2-1-3-13(14)17/h1-6H,7-9,17H2
InChIKeyAZADNLUYPRNATB-UHFFFAOYSA-N
MW307.80 g/mol
LogP4.08
Rot. Bonds3

About 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]aniline

2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]aniline (PubChem CID 2803798) has the molecular formula C15H14ClNO2S and a molecular weight of 307.80 g/mol. Its IUPAC name is 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]aniline
PubChem CID2803798
Molecular FormulaC15H14ClNO2S
Molecular Weight307.80 g/mol
Exact Mass307.04
IUPAC Name2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]aniline
SMILESNc1ccccc1SCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C15H14ClNO2S/c16-12-5-10-7-18-9-19-15(10)11(6-12)8-20-14-4-2-1-3-13(14)17/h1-6H,7-9,17H2
InChIKeyAZADNLUYPRNATB-UHFFFAOYSA-N
XLogP4.08
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 54.08
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

2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-6-methylaniline
CID 79131094
6-chloro-8-[(2,6-dichlorophenyl)sulfanylmethyl]-4H-1,3-benzodioxine
CID 7466968
6-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridin-3-amine
CID 43300931
4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine
CID 97237765
N-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phenyl]-3,3-dimethylbutanamide
CID 10173061
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
2-chloro-N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-phenylacetamide
CID 110274497
1-(6-chloro-4H-1,3-benzodioxin-8-yl)propan-2-amine
CID 83893022
(6-chloro-4H-1,3-benzodioxin-8-yl)methanol
CID 16770161
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]butan-1-ol
CID 66138360
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate
CID 55444069

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]aniline?
The IUPAC name of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]aniline (CID 2803798) is 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]aniline.
What is the SMILES notation for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]aniline?
The canonical SMILES for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]aniline is Nc1ccccc1SCc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]aniline?
The InChIKey is AZADNLUYPRNATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2S/c16-12-5-10-7-18-9-19-15(10)11(6-12)8-20-14-4-2-1-3-13(14)17/h1-6H,7-9,17H2.
What are the key properties of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]aniline?
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]aniline has a molecular weight of 307.80 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]aniline is sourced from PubChem (CID 2803798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).