N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,1-dioxothian-3-amine

C15H21NO4S — CID 63909902

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,1-dioxothian-3-amine
SMILESCC(NC1CCCS(=O)(=O)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H21NO4S/c1-11(16-13-3-2-8-21(17,18)10-13)12-4-5-14-15(9-12)20-7-6-19-14/h4-5,9,11,13,16H,2-3,6-8,10H2,1H3
InChIKeyDTPSBBDJRNYTQE-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.69
Rot. Bonds3

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,1-dioxothian-3-amine

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,1-dioxothian-3-amine (PubChem CID 63909902) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,1-dioxothian-3-amine
PubChem CID63909902
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,1-dioxothian-3-amine
SMILESCC(NC1CCCS(=O)(=O)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H21NO4S/c1-11(16-13-3-2-8-21(17,18)10-13)12-4-5-14-15(9-12)20-7-6-19-14/h4-5,9,11,13,16H,2-3,6-8,10H2,1H3
InChIKeyDTPSBBDJRNYTQE-UHFFFAOYSA-N
XLogP1.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,1-dioxothian-3-amine with MolForge

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Related Compounds

1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 94017297
N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclopentanamine
CID 43190395
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]oxan-4-amine
CID 43609831
N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclohexanamine
CID 43189952
6-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 43098081
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,4-dimethylcyclohexan-1-amine
CID 64734545
N-[1-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxothian-3-amine
CID 63924686
N-[1-(4-butylphenyl)ethyl]-1,1-dioxothian-3-amine
CID 63923883
5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]piperidin-2-one
CID 63662418
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclohexanamine
CID 43756029
N-[1-(3,4-dichlorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 43082206
3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]piperidin-2-one
CID 62093203

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,1-dioxothian-3-amine (CID 63909902) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,1-dioxothian-3-amine is CC(NC1CCCS(=O)(=O)C1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,1-dioxothian-3-amine?
The InChIKey is DTPSBBDJRNYTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-11(16-13-3-2-8-21(17,18)10-13)12-4-5-14-15(9-12)20-7-6-19-14/h4-5,9,11,13,16H,2-3,6-8,10H2,1H3.
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,1-dioxothian-3-amine?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,1-dioxothian-3-amine has a molecular weight of 311.40 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 63909902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).