N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine

C12H15NO4S — CID 43087894

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C12H15NO4S/c14-18(15)4-3-10(7-18)13-6-9-1-2-11-12(5-9)17-8-16-11/h1-2,5,10,13H,3-4,6-8H2
InChIKeyJFFLNAPKCRTMON-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.69
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine

N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine (PubChem CID 43087894) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine
PubChem CID43087894
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C12H15NO4S/c14-18(15)4-3-10(7-18)13-6-9-1-2-11-12(5-9)17-8-16-11/h1-2,5,10,13H,3-4,6-8H2
InChIKeyJFFLNAPKCRTMON-UHFFFAOYSA-N
XLogP0.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine
CID 43179271
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7222598
(3S)-N-[(3-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 40618468
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111844968
(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,1-dioxothiolan-3-amine
CID 9113001
4-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]benzoic acid
CID 7121620
(3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 2449451
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide
CID 30624862
N-[(6-methyl-3-pyridinyl)methyl]-1,1-dioxothiolan-3-amine
CID 62996716
N-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924284
ethyl 4-(1,3-benzodioxol-5-ylmethylamino)piperidine-1-carboxylate
CID 2846590
N-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-5-methylpyrrolidin-3-amine
CID 115688251

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine (CID 43087894) is N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(NCc2ccc3c(c2)OCO3)C1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine?
The InChIKey is JFFLNAPKCRTMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c14-18(15)4-3-10(7-18)13-6-9-1-2-11-12(5-9)17-8-16-11/h1-2,5,10,13H,3-4,6-8H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine?
N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine has a molecular weight of 269.32 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43087894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).