1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-ethyl-3-methylbutan-2-amine

C16H25NO3S — CID 115480290

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-ethyl-3-methylbutan-2-amine
SMILESCCNC(CS(=O)c1ccc2c(c1)OCCCO2)C(C)C
InChIInChI=1S/C16H25NO3S/c1-4-17-14(12(2)3)11-21(18)13-6-7-15-16(10-13)20-9-5-8-19-15/h6-7,10,12,14,17H,4-5,8-9,11H2,1-3H3
InChIKeyPJTOSNWQVRXBEK-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.59
Rot. Bonds6

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-ethyl-3-methylbutan-2-amine (PubChem CID 115480290) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-ethyl-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-ethyl-3-methylbutan-2-amine
PubChem CID115480290
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-ethyl-3-methylbutan-2-amine
SMILESCCNC(CS(=O)c1ccc2c(c1)OCCCO2)C(C)C
InChIInChI=1S/C16H25NO3S/c1-4-17-14(12(2)3)11-21(18)13-6-7-15-16(10-13)20-9-5-8-19-15/h6-7,10,12,14,17H,4-5,8-9,11H2,1-3H3
InChIKeyPJTOSNWQVRXBEK-UHFFFAOYSA-N
XLogP2.59
TPSA47.56 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 ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-ethyl-3-methoxypropan-2-amine
CID 107508873
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethyl]propan-1-amine
CID 115480272
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine
CID 115479211
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
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-3-(propylamino)butan-1-ol
CID 115479207
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-2-one
CID 115480448
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-1-amine
CID 113318647
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine
CID 115479156
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethyl-3-methylpentan-2-amine
CID 115480435
3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl chloride
CID 130948581
5-[[(S)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]methyl]-3-ethyl-1H-1,2,4-triazole
CID 129403233

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-ethyl-3-methylbutan-2-amine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-ethyl-3-methylbutan-2-amine (CID 115480290) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-ethyl-3-methylbutan-2-amine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-ethyl-3-methylbutan-2-amine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-ethyl-3-methylbutan-2-amine is CCNC(CS(=O)c1ccc2c(c1)OCCCO2)C(C)C.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-ethyl-3-methylbutan-2-amine?
The InChIKey is PJTOSNWQVRXBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-4-17-14(12(2)3)11-21(18)13-6-7-15-16(10-13)20-9-5-8-19-15/h6-7,10,12,14,17H,4-5,8-9,11H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-ethyl-3-methylbutan-2-amine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-ethyl-3-methylbutan-2-amine has a molecular weight of 311.45 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-ethyl-3-methylbutan-2-amine is sourced from PubChem (CID 115480290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).