2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methylaniline

C16H17NO2S — CID 115479688

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methylaniline
SMILESCc1ccc(Sc2ccc3c(c2)OCCCO3)c(N)c1
InChIInChI=1S/C16H17NO2S/c1-11-3-6-16(13(17)9-11)20-12-4-5-14-15(10-12)19-8-2-7-18-14/h3-6,9-10H,2,7-8,17H2,1H3
InChIKeyDZTVIYSBIHRWFF-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.89
Rot. Bonds2

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methylaniline

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methylaniline (PubChem CID 115479688) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methylaniline.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methylaniline
PubChem CID115479688
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methylaniline
SMILESCc1ccc(Sc2ccc3c(c2)OCCCO3)c(N)c1
InChIInChI=1S/C16H17NO2S/c1-11-3-6-16(13(17)9-11)20-12-4-5-14-15(10-12)19-8-2-7-18-14/h3-6,9-10H,2,7-8,17H2,1H3
InChIKeyDZTVIYSBIHRWFF-UHFFFAOYSA-N
XLogP3.89
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.89
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-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylaniline
CID 115478283
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-4-methylphenyl]methanamine
CID 115479936
5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478265
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylbenzonitrile
CID 107931011
3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzamide
CID 115478319
4,5-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478328
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylphenyl]methanamine
CID 115479928
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478293
3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478273
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4-methoxyaniline
CID 115478329
2-(4-tert-butylphenyl)sulfanyl-5-methylaniline
CID 43349635
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methoxyaniline
CID 115479704

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methylaniline?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methylaniline (CID 115479688) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methylaniline.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methylaniline?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methylaniline is Cc1ccc(Sc2ccc3c(c2)OCCCO3)c(N)c1.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methylaniline?
The InChIKey is DZTVIYSBIHRWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-11-3-6-16(13(17)9-11)20-12-4-5-14-15(10-12)19-8-2-7-18-14/h3-6,9-10H,2,7-8,17H2,1H3.
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methylaniline?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methylaniline has a molecular weight of 287.38 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methylaniline is sourced from PubChem (CID 115479688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).