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

C16H25NO3S — CID 115480480

IUPAC5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-2,2-dimethylpentan-1-amine
SMILESCC(C)(CN)CCCS(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H25NO3S/c1-16(2,12-17)7-3-10-21(18)13-5-6-14-15(11-13)20-9-4-8-19-14/h5-6,11H,3-4,7-10,12,17H2,1-2H3
InChIKeyXOSHGLUVPVKEHC-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.72
Rot. Bonds6

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

5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-2,2-dimethylpentan-1-amine (PubChem CID 115480480) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-2,2-dimethylpentan-1-amine.

Molecular Properties

Compound Name5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-2,2-dimethylpentan-1-amine
PubChem CID115480480
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-2,2-dimethylpentan-1-amine
SMILESCC(C)(CN)CCCS(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H25NO3S/c1-16(2,12-17)7-3-10-21(18)13-5-6-14-15(11-13)20-9-4-8-19-14/h5-6,11H,3-4,7-10,12,17H2,1-2H3
InChIKeyXOSHGLUVPVKEHC-UHFFFAOYSA-N
XLogP2.72
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(R)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]-2,2-dimethylpentanenitrile
CID 96524192
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethyl]propan-1-amine
CID 115480272
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)pentan-2-amine
CID 113318461
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)propan-2-one
CID 115480444
6-(3,4-difluorophenyl)sulfinyl-2,2-dimethylhexan-1-amine
CID 106714797
butyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetate
CID 115479990
6-(3-azidopropylsulfinyl)-2,3-dihydro-1,4-benzodioxine
CID 115478815
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-1-amine
CID 113318647
N-(2-amino-2-methylpropyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide
CID 119630731
3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl chloride
CID 130948581
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2,2-dimethylhexan-1-amine
CID 106713347
N-(2-aminoethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetamide
CID 115480479

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-2,2-dimethylpentan-1-amine?
The IUPAC name of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-2,2-dimethylpentan-1-amine (CID 115480480) is 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-2,2-dimethylpentan-1-amine.
What is the SMILES notation for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-2,2-dimethylpentan-1-amine?
The canonical SMILES for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-2,2-dimethylpentan-1-amine is CC(C)(CN)CCCS(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-2,2-dimethylpentan-1-amine?
The InChIKey is XOSHGLUVPVKEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-16(2,12-17)7-3-10-21(18)13-5-6-14-15(11-13)20-9-4-8-19-14/h5-6,11H,3-4,7-10,12,17H2,1-2H3.
What are the key properties of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-2,2-dimethylpentan-1-amine?
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-2,2-dimethylpentan-1-amine has a molecular weight of 311.45 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-2,2-dimethylpentan-1-amine is sourced from PubChem (CID 115480480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).