7-[(2,5-dimethylphenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C17H19NO2S — CID 43260346

IUPAC7-[(2,5-dimethylphenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCc1ccc(C)c(SCc2cc3c(cc2N)OCCO3)c1
InChIInChI=1S/C17H19NO2S/c1-11-3-4-12(2)17(7-11)21-10-13-8-15-16(9-14(13)18)20-6-5-19-15/h3-4,7-9H,5-6,10,18H2,1-2H3
InChIKeyXETXOCXMTXLQBR-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.95
Rot. Bonds3

About 7-[(2,5-dimethylphenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine

7-[(2,5-dimethylphenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 43260346) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 7-[(2,5-dimethylphenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound Name7-[(2,5-dimethylphenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID43260346
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name7-[(2,5-dimethylphenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCc1ccc(C)c(SCc2cc3c(cc2N)OCCO3)c1
InChIInChI=1S/C17H19NO2S/c1-11-3-4-12(2)17(7-11)21-10-13-8-15-16(9-14(13)18)20-6-5-19-15/h3-4,7-9H,5-6,10,18H2,1-2H3
InChIKeyXETXOCXMTXLQBR-UHFFFAOYSA-N
XLogP3.95
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.95
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

5-bromo-6-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3-benzodioxole
CID 7434461
7-[(2,5-difluorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43518985
7-[(2,5-dichlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260276
4-chloro-2-[(2,5-dimethylphenyl)sulfanylmethyl]aniline
CID 79583400
7-[(4-chlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260248
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-6-methylaniline
CID 79130806
7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 61347448
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-fluoroaniline
CID 79128335
2-[(2-bromophenyl)methylsulfanyl]-1,4-dimethylbenzene
CID 60626405
4-bromo-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline
CID 79524687
ethane;7-methyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 145173589
methyl 2-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetate
CID 43618039

Frequently Asked Questions

What is the IUPAC name of 7-[(2,5-dimethylphenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of 7-[(2,5-dimethylphenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 43260346) is 7-[(2,5-dimethylphenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for 7-[(2,5-dimethylphenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for 7-[(2,5-dimethylphenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine is Cc1ccc(C)c(SCc2cc3c(cc2N)OCCO3)c1.
What is the InChIKey of 7-[(2,5-dimethylphenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is XETXOCXMTXLQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-11-3-4-12(2)17(7-11)21-10-13-8-15-16(9-14(13)18)20-6-5-19-15/h3-4,7-9H,5-6,10,18H2,1-2H3.
What are the key properties of 7-[(2,5-dimethylphenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
7-[(2,5-dimethylphenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 301.41 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,5-dimethylphenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 43260346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).