2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-1-amine

C13H19NO3S — CID 113318647

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-1-amine
SMILESCCC(CN)S(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H19NO3S/c1-2-10(9-14)18(15)11-4-5-12-13(8-11)17-7-3-6-16-12/h4-5,8,10H,2-3,6-7,9,14H2,1H3
InChIKeyNINFWJZQICLSSX-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.69
Rot. Bonds4

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-1-amine

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-1-amine (PubChem CID 113318647) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-1-amine.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-1-amine
PubChem CID113318647
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-1-amine
SMILESCCC(CN)S(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H19NO3S/c1-2-10(9-14)18(15)11-4-5-12-13(8-11)17-7-3-6-16-12/h4-5,8,10H,2-3,6-7,9,14H2,1H3
InChIKeyNINFWJZQICLSSX-UHFFFAOYSA-N
XLogP1.69
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-2-one
CID 115480448
3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl chloride
CID 130948581
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)propan-2-one
CID 115480444
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-ethylpentan-2-amine
CID 115479146
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethyl]propan-1-amine
CID 115480272
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)butan-2-one
CID 115479410
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-ethyl-3-methylbutan-2-amine
CID 115480290
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-2,2-dimethylpentan-1-amine
CID 115480480
butyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetate
CID 115479990
5-[[(S)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]methyl]-3-ethyl-1H-1,2,4-triazole
CID 129403233
N-(2-aminoethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetamide
CID 115480479
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 66516964

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-1-amine?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-1-amine (CID 113318647) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-1-amine.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-1-amine?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-1-amine is CCC(CN)S(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-1-amine?
The InChIKey is NINFWJZQICLSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-2-10(9-14)18(15)11-4-5-12-13(8-11)17-7-3-6-16-12/h4-5,8,10H,2-3,6-7,9,14H2,1H3.
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-1-amine?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-1-amine has a molecular weight of 269.37 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-1-amine is sourced from PubChem (CID 113318647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).