N-(2-methoxy-4-nitrophenyl)-5-methylthiolan-3-amine

C12H16N2O3S — CID 79942640

IUPACN-(2-methoxy-4-nitrophenyl)-5-methylthiolan-3-amine
SMILESCOc1cc([N+](=O)[O-])ccc1NC1CSC(C)C1
InChIInChI=1S/C12H16N2O3S/c1-8-5-9(7-18-8)13-11-4-3-10(14(15)16)6-12(11)17-2/h3-4,6,8-9,13H,5,7H2,1-2H3
InChIKeyJJDRXRAKGHHTIF-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.91
Rot. Bonds4

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

N-(2-methoxy-4-nitrophenyl)-5-methylthiolan-3-amine (PubChem CID 79942640) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is N-(2-methoxy-4-nitrophenyl)-5-methylthiolan-3-amine.

Molecular Properties

Compound NameN-(2-methoxy-4-nitrophenyl)-5-methylthiolan-3-amine
PubChem CID79942640
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC NameN-(2-methoxy-4-nitrophenyl)-5-methylthiolan-3-amine
SMILESCOc1cc([N+](=O)[O-])ccc1NC1CSC(C)C1
InChIInChI=1S/C12H16N2O3S/c1-8-5-9(7-18-8)13-11-4-3-10(14(15)16)6-12(11)17-2/h3-4,6,8-9,13H,5,7H2,1-2H3
InChIKeyJJDRXRAKGHHTIF-UHFFFAOYSA-N
XLogP2.91
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-chloro-5-nitrophenyl)-5-methylthiolan-3-amine
CID 79942364
2-methoxy-N-(3-methoxycyclohexyl)-4-nitroaniline
CID 103826250
N-(4,5-dimethyl-2-nitrophenyl)-5-methylthiolan-3-amine
CID 79949135
N-(2-methoxy-4-nitrophenyl)oxepan-4-amine
CID 65081486
N-(5-bromo-2-methoxyphenyl)-5-methylthiolan-3-amine
CID 79949843
N-(2-methoxy-5-nitrophenyl)-4-methylthiolan-3-amine
CID 114285156
3-(2-methoxy-4-nitrophenoxy)-N-methylcyclobutan-1-amine
CID 66352664
3-(2-methoxy-4-nitroanilino)pyrrolidine-2,5-dione
CID 62881212
N-(5-methylthiolan-3-yl)-6-nitro-1,3-benzodioxol-5-amine
CID 79942355
1-cyclopropyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108887567
N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221
[4-(2-methoxy-4-nitroanilino)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 5131579

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-4-nitrophenyl)-5-methylthiolan-3-amine?
The IUPAC name of N-(2-methoxy-4-nitrophenyl)-5-methylthiolan-3-amine (CID 79942640) is N-(2-methoxy-4-nitrophenyl)-5-methylthiolan-3-amine.
What is the SMILES notation for N-(2-methoxy-4-nitrophenyl)-5-methylthiolan-3-amine?
The canonical SMILES for N-(2-methoxy-4-nitrophenyl)-5-methylthiolan-3-amine is COc1cc([N+](=O)[O-])ccc1NC1CSC(C)C1.
What is the InChIKey of N-(2-methoxy-4-nitrophenyl)-5-methylthiolan-3-amine?
The InChIKey is JJDRXRAKGHHTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-8-5-9(7-18-8)13-11-4-3-10(14(15)16)6-12(11)17-2/h3-4,6,8-9,13H,5,7H2,1-2H3.
What are the key properties of N-(2-methoxy-4-nitrophenyl)-5-methylthiolan-3-amine?
N-(2-methoxy-4-nitrophenyl)-5-methylthiolan-3-amine has a molecular weight of 268.34 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-4-nitrophenyl)-5-methylthiolan-3-amine is sourced from PubChem (CID 79942640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).