3-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propan-1-ol

C12H17NO3S — CID 66115186

IUPAC3-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propan-1-ol
SMILESNc1cc2c(cc1CSCCCO)OCCO2
InChIInChI=1S/C12H17NO3S/c13-10-7-12-11(15-3-4-16-12)6-9(10)8-17-5-1-2-14/h6-7,14H,1-5,8,13H2
InChIKeyLMQNVNPILABLMC-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.66
Rot. Bonds5

About 3-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propan-1-ol

3-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propan-1-ol (PubChem CID 66115186) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propan-1-ol
PubChem CID66115186
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name3-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propan-1-ol
SMILESNc1cc2c(cc1CSCCCO)OCCO2
InChIInChI=1S/C12H17NO3S/c13-10-7-12-11(15-3-4-16-12)6-9(10)8-17-5-1-2-14/h6-7,14H,1-5,8,13H2
InChIKeyLMQNVNPILABLMC-UHFFFAOYSA-N
XLogP1.66
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetate
CID 43618039
7-[(4-chlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260248
2-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-cyclopropylamino]ethanol
CID 54996171
7-[(2,5-dimethylphenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260346
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
7-(ethylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43444653
7-(methylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 61289262
7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 61347448
7-amino-2,3-dihydro-1,4-benzodioxin-6-ol
CID 43164957
2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]ethanol
CID 43167700
3-[[4-amino-2-(trifluoromethyl)phenyl]methylsulfanyl]propan-1-ol
CID 81117978

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propan-1-ol?
The IUPAC name of 3-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propan-1-ol (CID 66115186) is 3-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propan-1-ol is Nc1cc2c(cc1CSCCCO)OCCO2.
What is the InChIKey of 3-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propan-1-ol?
The InChIKey is LMQNVNPILABLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c13-10-7-12-11(15-3-4-16-12)6-9(10)8-17-5-1-2-14/h6-7,14H,1-5,8,13H2.
What are the key properties of 3-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propan-1-ol?
3-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propan-1-ol has a molecular weight of 255.34 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propan-1-ol is sourced from PubChem (CID 66115186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).