N-(5-methylthiolan-3-yl)-6-nitro-1,3-benzodioxol-5-amine

C12H14N2O4S — CID 79942355

IUPACN-(5-methylthiolan-3-yl)-6-nitro-1,3-benzodioxol-5-amine
SMILESCC1CC(Nc2cc3c(cc2[N+](=O)[O-])OCO3)CS1
InChIInChI=1S/C12H14N2O4S/c1-7-2-8(5-19-7)13-9-3-11-12(18-6-17-11)4-10(9)14(15)16/h3-4,7-8,13H,2,5-6H2,1H3
InChIKeyUAQBYRAWOIAYHT-UHFFFAOYSA-N
MW282.32 g/mol
LogP2.63
Rot. Bonds3

About N-(5-methylthiolan-3-yl)-6-nitro-1,3-benzodioxol-5-amine

N-(5-methylthiolan-3-yl)-6-nitro-1,3-benzodioxol-5-amine (PubChem CID 79942355) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is N-(5-methylthiolan-3-yl)-6-nitro-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-(5-methylthiolan-3-yl)-6-nitro-1,3-benzodioxol-5-amine
PubChem CID79942355
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC NameN-(5-methylthiolan-3-yl)-6-nitro-1,3-benzodioxol-5-amine
SMILESCC1CC(Nc2cc3c(cc2[N+](=O)[O-])OCO3)CS1
InChIInChI=1S/C12H14N2O4S/c1-7-2-8(5-19-7)13-9-3-11-12(18-6-17-11)4-10(9)14(15)16/h3-4,7-8,13H,2,5-6H2,1H3
InChIKeyUAQBYRAWOIAYHT-UHFFFAOYSA-N
XLogP2.63
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4,5-dimethyl-2-nitrophenyl)-5-methylthiolan-3-amine
CID 79949135
3-N-(6-nitro-1,3-benzodioxol-5-yl)cyclopentane-1,3-diamine
CID 79462948
N-(2,4-dimethylcyclohexyl)-6-nitro-1,3-benzodioxol-5-amine
CID 64762015
N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidin-3-amine
CID 79724723
N-(4,4-dimethylthian-3-yl)-6-nitro-1,3-benzodioxol-5-amine
CID 79954651
N-(2-chloro-5-nitrophenyl)-5-methylthiolan-3-amine
CID 79942364
N-(4-chloro-3-nitrophenyl)-5-methylthiolan-3-amine
CID 79942460
N-(2-methoxy-4-nitrophenyl)-5-methylthiolan-3-amine
CID 79942640
5-methyl-N-(4-nitrophenyl)thiolan-3-amine
CID 79942549
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-amine
CID 43607803
2-[(6-nitro-1,3-benzodioxol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60941700
N-(6-nitro-1,3-benzodioxol-5-yl)cyclopropanecarboxamide
CID 64592217

Frequently Asked Questions

What is the IUPAC name of N-(5-methylthiolan-3-yl)-6-nitro-1,3-benzodioxol-5-amine?
The IUPAC name of N-(5-methylthiolan-3-yl)-6-nitro-1,3-benzodioxol-5-amine (CID 79942355) is N-(5-methylthiolan-3-yl)-6-nitro-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-(5-methylthiolan-3-yl)-6-nitro-1,3-benzodioxol-5-amine?
The canonical SMILES for N-(5-methylthiolan-3-yl)-6-nitro-1,3-benzodioxol-5-amine is CC1CC(Nc2cc3c(cc2[N+](=O)[O-])OCO3)CS1.
What is the InChIKey of N-(5-methylthiolan-3-yl)-6-nitro-1,3-benzodioxol-5-amine?
The InChIKey is UAQBYRAWOIAYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-7-2-8(5-19-7)13-9-3-11-12(18-6-17-11)4-10(9)14(15)16/h3-4,7-8,13H,2,5-6H2,1H3.
What are the key properties of N-(5-methylthiolan-3-yl)-6-nitro-1,3-benzodioxol-5-amine?
N-(5-methylthiolan-3-yl)-6-nitro-1,3-benzodioxol-5-amine has a molecular weight of 282.32 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylthiolan-3-yl)-6-nitro-1,3-benzodioxol-5-amine is sourced from PubChem (CID 79942355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).