N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxothian-3-amine

C14H19NO4S — CID 63923303

IUPACN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCc2cccc3c2OCCO3)C1
InChIInChI=1S/C14H19NO4S/c16-20(17)8-2-4-12(10-20)15-9-11-3-1-5-13-14(11)19-7-6-18-13/h1,3,5,12,15H,2,4,6-10H2
InChIKeySIZVNTKYVTVGHB-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.12
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxothian-3-amine

N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxothian-3-amine (PubChem CID 63923303) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxothian-3-amine
PubChem CID63923303
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCc2cccc3c2OCCO3)C1
InChIInChI=1S/C14H19NO4S/c16-20(17)8-2-4-12(10-20)15-9-11-3-1-5-13-14(11)19-7-6-18-13/h1,3,5,12,15H,2,4,6-10H2
InChIKeySIZVNTKYVTVGHB-UHFFFAOYSA-N
XLogP1.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
CID 63924287
4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)cyclohexane-1-carboxylic acid
CID 120509927
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclohexan-1-ol
CID 43583461
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1-dioxothian-3-amine
CID 115756883
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiolan-3-amine
CID 103701576
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-pyrimidin-2-ylpiperidin-4-amine
CID 56795837
N-(1,3-benzodioxol-4-ylmethyl)oxan-3-amine
CID 63360334
N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115762438
[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)cyclopentyl]methanol
CID 103700403
N-[(5-chlorofuran-2-yl)methyl]-1,1-dioxothian-3-amine
CID 63922314
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-ethylcyclohexan-1-amine
CID 43709254
3-[[(1,1-dioxothian-3-yl)amino]methyl]thiophene-2-carboxylic acid
CID 103251408

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxothian-3-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxothian-3-amine (CID 63923303) is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxothian-3-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxothian-3-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxothian-3-amine is O=S1(=O)CCCC(NCc2cccc3c2OCCO3)C1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxothian-3-amine?
The InChIKey is SIZVNTKYVTVGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c16-20(17)8-2-4-12(10-20)15-9-11-3-1-5-13-14(11)19-7-6-18-13/h1,3,5,12,15H,2,4,6-10H2.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxothian-3-amine?
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxothian-3-amine has a molecular weight of 297.38 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxothian-3-amine is sourced from PubChem (CID 63923303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).