5-[(R)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]-2,2-dimethylpentanenitrile

C16H21NO3S — CID 96524192

IUPAC5-[(R)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCC[S@@](=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H21NO3S/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,3-4,7-10H2,1-2H3/t21-/m1/s1
InChIKeyOAWJLCWXRVNSKO-OAQYLSRUSA-N
MW307.42 g/mol
LogP3.29
Rot. Bonds5

About 5-[(R)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]-2,2-dimethylpentanenitrile

5-[(R)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]-2,2-dimethylpentanenitrile (PubChem CID 96524192) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 5-[(R)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[(R)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]-2,2-dimethylpentanenitrile
PubChem CID96524192
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name5-[(R)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCC[S@@](=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H21NO3S/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,3-4,7-10H2,1-2H3/t21-/m1/s1
InChIKeyOAWJLCWXRVNSKO-OAQYLSRUSA-N
XLogP3.29
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[(R)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]-2,2-dimethylpentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-2,2-dimethylpentan-1-amine
CID 115480480
2,2-dimethyl-5-naphthalen-2-ylsulfinylpentanenitrile
CID 65263190
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethyl]propan-1-amine
CID 115480272
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)propan-2-one
CID 115480444
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)pentan-2-amine
CID 113318461
6-(3-azidopropylsulfinyl)-2,3-dihydro-1,4-benzodioxine
CID 115478815
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)benzonitrile
CID 79491780
2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfinylhexanenitrile
CID 106714711
3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl chloride
CID 130948581
1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethanone
CID 113318636
butyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetate
CID 115479990
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinylmethyl)-4,5-dimethyl-1,2,4-triazole
CID 86798713

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[(R)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]-2,2-dimethylpentanenitrile (CID 96524192) is 5-[(R)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[(R)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[(R)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]-2,2-dimethylpentanenitrile is CC(C)(C#N)CCC[S@@](=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 5-[(R)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]-2,2-dimethylpentanenitrile?
The InChIKey is OAWJLCWXRVNSKO-OAQYLSRUSA-N. The full InChI is InChI=1S/C16H21NO3S/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,3-4,7-10H2,1-2H3/t21-/m1/s1.
What are the key properties of 5-[(R)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]-2,2-dimethylpentanenitrile?
5-[(R)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]-2,2-dimethylpentanenitrile has a molecular weight of 307.42 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 96524192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).