N-(4,5-dimethyl-2-nitrophenyl)-5-methylthiolan-3-amine

C13H18N2O2S — CID 79949135

IUPACN-(4,5-dimethyl-2-nitrophenyl)-5-methylthiolan-3-amine
SMILESCc1cc(NC2CSC(C)C2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C13H18N2O2S/c1-8-4-12(13(15(16)17)5-9(8)2)14-11-6-10(3)18-7-11/h4-5,10-11,14H,6-7H2,1-3H3
InChIKeyRCJJVOFOSRCAEV-UHFFFAOYSA-N
MW266.37 g/mol
LogP3.52
Rot. Bonds3

About N-(4,5-dimethyl-2-nitrophenyl)-5-methylthiolan-3-amine

N-(4,5-dimethyl-2-nitrophenyl)-5-methylthiolan-3-amine (PubChem CID 79949135) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is N-(4,5-dimethyl-2-nitrophenyl)-5-methylthiolan-3-amine.

Molecular Properties

Compound NameN-(4,5-dimethyl-2-nitrophenyl)-5-methylthiolan-3-amine
PubChem CID79949135
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC NameN-(4,5-dimethyl-2-nitrophenyl)-5-methylthiolan-3-amine
SMILESCc1cc(NC2CSC(C)C2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C13H18N2O2S/c1-8-4-12(13(15(16)17)5-9(8)2)14-11-6-10(3)18-7-11/h4-5,10-11,14H,6-7H2,1-3H3
InChIKeyRCJJVOFOSRCAEV-UHFFFAOYSA-N
XLogP3.52
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-methylthiolan-3-yl)-6-nitro-1,3-benzodioxol-5-amine
CID 79942355
N-(2-methoxy-4-nitrophenyl)-5-methylthiolan-3-amine
CID 79942640
N-(4-chloro-3-nitrophenyl)-5-methylthiolan-3-amine
CID 79942460
N-(2-chloro-5-nitrophenyl)-5-methylthiolan-3-amine
CID 79942364
5-methyl-N-(4-nitrophenyl)thiolan-3-amine
CID 79942549
N-(4,5-dimethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine
CID 55142177
N-(4,5-dimethyl-2-nitrophenyl)-1,2,5-trimethylpiperidin-4-amine
CID 62098099
N-(5-fluoro-2-methylphenyl)-5-methylthiolan-3-amine
CID 79942337
N-(4,5-dimethyl-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 62098256
N-cyclopent-3-en-1-yl-4-fluoro-5-methyl-2-nitroaniline
CID 103591889
N-(2,5-dimethyl-4-nitrophenyl)azetidin-3-amine
CID 103144891
N-(4,5-dimethyl-2-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 62100140

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-2-nitrophenyl)-5-methylthiolan-3-amine?
The IUPAC name of N-(4,5-dimethyl-2-nitrophenyl)-5-methylthiolan-3-amine (CID 79949135) is N-(4,5-dimethyl-2-nitrophenyl)-5-methylthiolan-3-amine.
What is the SMILES notation for N-(4,5-dimethyl-2-nitrophenyl)-5-methylthiolan-3-amine?
The canonical SMILES for N-(4,5-dimethyl-2-nitrophenyl)-5-methylthiolan-3-amine is Cc1cc(NC2CSC(C)C2)c([N+](=O)[O-])cc1C.
What is the InChIKey of N-(4,5-dimethyl-2-nitrophenyl)-5-methylthiolan-3-amine?
The InChIKey is RCJJVOFOSRCAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-8-4-12(13(15(16)17)5-9(8)2)14-11-6-10(3)18-7-11/h4-5,10-11,14H,6-7H2,1-3H3.
What are the key properties of N-(4,5-dimethyl-2-nitrophenyl)-5-methylthiolan-3-amine?
N-(4,5-dimethyl-2-nitrophenyl)-5-methylthiolan-3-amine has a molecular weight of 266.37 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-2-nitrophenyl)-5-methylthiolan-3-amine is sourced from PubChem (CID 79949135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).