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

C12H15NO4S — CID 7116120

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESO=S1(=O)CC[C@@H](Nc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C12H15NO4S/c14-18(15)6-3-10(8-18)13-9-1-2-11-12(7-9)17-5-4-16-11/h1-2,7,10,13H,3-6,8H2/t10-/m1/s1
InChIKeyXKLBSEMMYNIQTJ-SNVBAGLBSA-N
MW269.32 g/mol
LogP1.06
Rot. Bonds2

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

N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 7116120) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID7116120
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESO=S1(=O)CC[C@@H](Nc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C12H15NO4S/c14-18(15)6-3-10(8-18)13-9-1-2-11-12(7-9)17-5-4-16-11/h1-2,7,10,13H,3-6,8H2/t10-/m1/s1
InChIKeyXKLBSEMMYNIQTJ-SNVBAGLBSA-N
XLogP1.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine
CID 43179271
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)oxamide
CID 108985698
1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide
CID 108978008
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide
CID 39336830
N-(1,1-dioxothiolan-3-yl)-1,3-dihydro-2-benzofuran-5-amine
CID 113373403
2-chloro-4-N-(1,1-dioxothiolan-3-yl)-1-N,1-N-dimethylbenzene-1,4-diamine
CID 54867399
N-(1,1-dioxothian-3-yl)-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 63911451
5-[(1,1-dioxothiolan-3-yl)amino]isoindole-1,3-dione
CID 43197052
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 43131628
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1,3-diamine
CID 79462709
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)cyclobutane-1-carboxylic acid
CID 117027778
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 18191472

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 7116120) is N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxin-6-amine is O=S1(=O)CC[C@@H](Nc2ccc3c(c2)OCCO3)C1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is XKLBSEMMYNIQTJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15NO4S/c14-18(15)6-3-10(8-18)13-9-1-2-11-12(7-9)17-5-4-16-11/h1-2,7,10,13H,3-6,8H2/t10-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxin-6-amine?
N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 269.32 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 7116120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).