3-[(5-methyl-3-nitro-2-pyridinyl)sulfanyl]aniline

C12H11N3O2S — CID 118723749

IUPAC3-[(5-methyl-3-nitro-2-pyridinyl)sulfanyl]aniline
SMILESCc1cnc(Sc2cccc(N)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11N3O2S/c1-8-5-11(15(16)17)12(14-7-8)18-10-4-2-3-9(13)6-10/h2-7H,13H2,1H3
InChIKeyKESRPKWVMGPBJS-UHFFFAOYSA-N
MW261.31 g/mol
LogP3.03
Rot. Bonds3

About 3-[(5-methyl-3-nitro-2-pyridinyl)sulfanyl]aniline

3-[(5-methyl-3-nitro-2-pyridinyl)sulfanyl]aniline (PubChem CID 118723749) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 3-[(5-methyl-3-nitro-2-pyridinyl)sulfanyl]aniline.

Molecular Properties

Compound Name3-[(5-methyl-3-nitro-2-pyridinyl)sulfanyl]aniline
PubChem CID118723749
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name3-[(5-methyl-3-nitro-2-pyridinyl)sulfanyl]aniline
SMILESCc1cnc(Sc2cccc(N)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11N3O2S/c1-8-5-11(15(16)17)12(14-7-8)18-10-4-2-3-9(13)6-10/h2-7H,13H2,1H3
InChIKeyKESRPKWVMGPBJS-UHFFFAOYSA-N
XLogP3.03
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-3-nitro-2-pyridinyl)sulfanyl]aniline?
The IUPAC name of 3-[(5-methyl-3-nitro-2-pyridinyl)sulfanyl]aniline (CID 118723749) is 3-[(5-methyl-3-nitro-2-pyridinyl)sulfanyl]aniline.
What is the SMILES notation for 3-[(5-methyl-3-nitro-2-pyridinyl)sulfanyl]aniline?
The canonical SMILES for 3-[(5-methyl-3-nitro-2-pyridinyl)sulfanyl]aniline is Cc1cnc(Sc2cccc(N)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[(5-methyl-3-nitro-2-pyridinyl)sulfanyl]aniline?
The InChIKey is KESRPKWVMGPBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-8-5-11(15(16)17)12(14-7-8)18-10-4-2-3-9(13)6-10/h2-7H,13H2,1H3.
What are the key properties of 3-[(5-methyl-3-nitro-2-pyridinyl)sulfanyl]aniline?
3-[(5-methyl-3-nitro-2-pyridinyl)sulfanyl]aniline has a molecular weight of 261.31 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-3-nitro-2-pyridinyl)sulfanyl]aniline is sourced from PubChem (CID 118723749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).