6-(furan-2-ylmethylsulfanyl)-2,3-dihydro-1,4-benzodioxin-7-amine

C13H13NO3S — CID 28979199

IUPAC6-(furan-2-ylmethylsulfanyl)-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESNc1cc2c(cc1SCc1ccco1)OCCO2
InChIInChI=1S/C13H13NO3S/c14-10-6-11-12(17-5-4-16-11)7-13(10)18-8-9-2-1-3-15-9/h1-3,6-7H,4-5,8,14H2
InChIKeyQVLWXWDVMRMPRA-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.93
Rot. Bonds3

About 6-(furan-2-ylmethylsulfanyl)-2,3-dihydro-1,4-benzodioxin-7-amine

6-(furan-2-ylmethylsulfanyl)-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 28979199) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 6-(furan-2-ylmethylsulfanyl)-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-(furan-2-ylmethylsulfanyl)-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID28979199
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name6-(furan-2-ylmethylsulfanyl)-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESNc1cc2c(cc1SCc1ccco1)OCCO2
InChIInChI=1S/C13H13NO3S/c14-10-6-11-12(17-5-4-16-11)7-13(10)18-8-9-2-1-3-15-9/h1-3,6-7H,4-5,8,14H2
InChIKeyQVLWXWDVMRMPRA-UHFFFAOYSA-N
XLogP2.93
TPSA57.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(furan-2-ylmethylsulfanyl)aniline
CID 79528052
3-(furan-2-ylmethylsulfanyl)-4-methylaniline
CID 62588700
4-amino-3-(furan-2-ylmethylsulfanyl)benzenesulfonamide
CID 82900112
methyl 4-amino-3-(furan-2-ylmethylsulfanyl)benzoate
CID 82796512
7-[(2,5-dichlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260276
2-(furan-2-ylmethylsulfanyl)benzaldehyde
CID 63803722
2-[(2,3-dichlorophenyl)sulfanylmethyl]furan
CID 173213846
4-bromo-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline
CID 79524687
7-[(2,5-difluorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43518985
7-[(2,5-dimethylphenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260346
8-(furan-2-ylmethylsulfanyl)isoquinolin-5-amine
CID 103140935
7-[(4-chlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260248

Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-ylmethylsulfanyl)-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-(furan-2-ylmethylsulfanyl)-2,3-dihydro-1,4-benzodioxin-7-amine (CID 28979199) is 6-(furan-2-ylmethylsulfanyl)-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-(furan-2-ylmethylsulfanyl)-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-(furan-2-ylmethylsulfanyl)-2,3-dihydro-1,4-benzodioxin-7-amine is Nc1cc2c(cc1SCc1ccco1)OCCO2.
What is the InChIKey of 6-(furan-2-ylmethylsulfanyl)-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is QVLWXWDVMRMPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c14-10-6-11-12(17-5-4-16-11)7-13(10)18-8-9-2-1-3-15-9/h1-3,6-7H,4-5,8,14H2.
What are the key properties of 6-(furan-2-ylmethylsulfanyl)-2,3-dihydro-1,4-benzodioxin-7-amine?
6-(furan-2-ylmethylsulfanyl)-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 263.32 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-ylmethylsulfanyl)-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 28979199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).