[2-methyl-6-(3-nitrophenyl)-3-pyridinyl]methanethiol

C13H12N2O2S — CID 82453456

IUPAC[2-methyl-6-(3-nitrophenyl)-3-pyridinyl]methanethiol
SMILESCc1nc(-c2cccc([N+](=O)[O-])c2)ccc1CS
InChIInChI=1S/C13H12N2O2S/c1-9-11(8-18)5-6-13(14-9)10-3-2-4-12(7-10)15(16)17/h2-7,18H,8H2,1H3
InChIKeyBJLIHJFDBZECDA-UHFFFAOYSA-N
MW260.32 g/mol
LogP3.40
Rot. Bonds3

About [2-methyl-6-(3-nitrophenyl)-3-pyridinyl]methanethiol

[2-methyl-6-(3-nitrophenyl)-3-pyridinyl]methanethiol (PubChem CID 82453456) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is [2-methyl-6-(3-nitrophenyl)-3-pyridinyl]methanethiol.

Molecular Properties

Compound Name[2-methyl-6-(3-nitrophenyl)-3-pyridinyl]methanethiol
PubChem CID82453456
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name[2-methyl-6-(3-nitrophenyl)-3-pyridinyl]methanethiol
SMILESCc1nc(-c2cccc([N+](=O)[O-])c2)ccc1CS
InChIInChI=1S/C13H12N2O2S/c1-9-11(8-18)5-6-13(14-9)10-3-2-4-12(7-10)15(16)17/h2-7,18H,8H2,1H3
InChIKeyBJLIHJFDBZECDA-UHFFFAOYSA-N
XLogP3.40
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 53.40
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[[2-methyl-6-(3-nitrophenyl)-3-pyridinyl]methyl]cyclopropanamine
CID 82453445
ethyl 2-methyl-6-(3-nitrophenyl)pyridine-3-carboxylate
CID 115917495
[6-(3-butoxyphenyl)-2-methyl-3-pyridinyl]methanethiol
CID 82453094
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
5-methyl-6-(3-nitrophenyl)-2-propan-2-ylpyrimidin-4-amine
CID 80974718
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
2-bromo-4-(3-nitrophenyl)-1,3-thiazole;ethanol
CID 176652782
2-(3-methylphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 9421686
3-methoxy-2-(3-nitrophenyl)-6-phenylpyridine
CID 11077630
2-butan-2-yl-4-methyl-6-(3-nitrophenyl)pyrrolo[3,4-c]pyridin-3-ol
CID 137147857
2,4,6-trimethyl-3-(3-nitrophenyl)pyridine
CID 141175511
[4-methyl-6-(3-nitrophenyl)pyrimidin-2-yl]hydrazine
CID 82192470

Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-(3-nitrophenyl)-3-pyridinyl]methanethiol?
The IUPAC name of [2-methyl-6-(3-nitrophenyl)-3-pyridinyl]methanethiol (CID 82453456) is [2-methyl-6-(3-nitrophenyl)-3-pyridinyl]methanethiol.
What is the SMILES notation for [2-methyl-6-(3-nitrophenyl)-3-pyridinyl]methanethiol?
The canonical SMILES for [2-methyl-6-(3-nitrophenyl)-3-pyridinyl]methanethiol is Cc1nc(-c2cccc([N+](=O)[O-])c2)ccc1CS.
What is the InChIKey of [2-methyl-6-(3-nitrophenyl)-3-pyridinyl]methanethiol?
The InChIKey is BJLIHJFDBZECDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-9-11(8-18)5-6-13(14-9)10-3-2-4-12(7-10)15(16)17/h2-7,18H,8H2,1H3.
What are the key properties of [2-methyl-6-(3-nitrophenyl)-3-pyridinyl]methanethiol?
[2-methyl-6-(3-nitrophenyl)-3-pyridinyl]methanethiol has a molecular weight of 260.32 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-(3-nitrophenyl)-3-pyridinyl]methanethiol is sourced from PubChem (CID 82453456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).