2-amino-2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol

C11H15NO3S — CID 117355597

IUPAC2-amino-2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
SMILESCSc1cc2c(cc1C(N)CO)OCCO2
InChIInChI=1S/C11H15NO3S/c1-16-11-5-10-9(14-2-3-15-10)4-7(11)8(12)6-13/h4-5,8,13H,2-3,6,12H2,1H3
InChIKeyFLBCPWQADDIADX-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.17
Rot. Bonds3

About 2-amino-2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol

2-amino-2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol (PubChem CID 117355597) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 2-amino-2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol.

Molecular Properties

Compound Name2-amino-2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
PubChem CID117355597
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name2-amino-2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
SMILESCSc1cc2c(cc1C(N)CO)OCCO2
InChIInChI=1S/C11H15NO3S/c1-16-11-5-10-9(14-2-3-15-10)4-7(11)8(12)6-13/h4-5,8,13H,2-3,6,12H2,1H3
InChIKeyFLBCPWQADDIADX-UHFFFAOYSA-N
XLogP1.17
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol?
The IUPAC name of 2-amino-2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol (CID 117355597) is 2-amino-2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol.
What is the SMILES notation for 2-amino-2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol?
The canonical SMILES for 2-amino-2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol is CSc1cc2c(cc1C(N)CO)OCCO2.
What is the InChIKey of 2-amino-2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol?
The InChIKey is FLBCPWQADDIADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-16-11-5-10-9(14-2-3-15-10)4-7(11)8(12)6-13/h4-5,8,13H,2-3,6,12H2,1H3.
What are the key properties of 2-amino-2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol?
2-amino-2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol has a molecular weight of 241.31 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol is sourced from PubChem (CID 117355597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).