2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclooctan-1-amine

C16H23NO3S — CID 115479189

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclooctan-1-amine
SMILESNC1CCCCCCC1S(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H23NO3S/c17-13-5-3-1-2-4-6-16(13)21(18)12-7-8-14-15(11-12)20-10-9-19-14/h7-8,11,13,16H,1-6,9-10,17H2
InChIKeyWTFQHGFOKZIZJR-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.62
Rot. Bonds2

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclooctan-1-amine

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclooctan-1-amine (PubChem CID 115479189) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclooctan-1-amine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclooctan-1-amine
PubChem CID115479189
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclooctan-1-amine
SMILESNC1CCCCCCC1S(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H23NO3S/c17-13-5-3-1-2-4-6-16(13)21(18)12-7-8-14-15(11-12)20-10-9-19-14/h7-8,11,13,16H,1-6,9-10,17H2
InChIKeyWTFQHGFOKZIZJR-UHFFFAOYSA-N
XLogP2.62
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclooctan-1-amine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclooctan-1-amine (CID 115479189) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclooctan-1-amine.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclooctan-1-amine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclooctan-1-amine is NC1CCCCCCC1S(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclooctan-1-amine?
The InChIKey is WTFQHGFOKZIZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c17-13-5-3-1-2-4-6-16(13)21(18)12-7-8-14-15(11-12)20-10-9-19-14/h7-8,11,13,16H,1-6,9-10,17H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclooctan-1-amine?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclooctan-1-amine has a molecular weight of 309.43 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclooctan-1-amine is sourced from PubChem (CID 115479189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).