3-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-3-ium

C15H13N2O2S2+ — CID 139649479

IUPAC3-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-3-ium
SMILESC[n+]1c(SCc2ccccc2[N+](=O)[O-])sc2ccccc21
InChIInChI=1S/C15H13N2O2S2/c1-16-13-8-4-5-9-14(13)21-15(16)20-10-11-6-2-3-7-12(11)17(18)19/h2-9H,10H2,1H3/q+1
InChIKeyGPNBOAPHIDUULO-UHFFFAOYSA-N
MW317.42 g/mol
LogP3.93
Rot. Bonds4

About 3-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-3-ium

3-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-3-ium (PubChem CID 139649479) has the molecular formula C15H13N2O2S2+ and a molecular weight of 317.42 g/mol. Its IUPAC name is 3-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-3-ium
PubChem CID139649479
Molecular FormulaC15H13N2O2S2+
Molecular Weight317.42 g/mol
Exact Mass317.04
IUPAC Name3-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-3-ium
SMILESC[n+]1c(SCc2ccccc2[N+](=O)[O-])sc2ccccc21
InChIInChI=1S/C15H13N2O2S2/c1-16-13-8-4-5-9-14(13)21-15(16)20-10-11-6-2-3-7-12(11)17(18)19/h2-9H,10H2,1H3/q+1
InChIKeyGPNBOAPHIDUULO-UHFFFAOYSA-N
XLogP3.93
TPSA47.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 53.93
H-Bond Donors ≤ 50
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2-nitrophenyl)methyl thiohypofluorite
CID 156702153
1-methyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole
CID 900999
propyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate
CID 3513840
4-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-thiazole
CID 47096369
2,4-dimethyl-1-[(2-nitrophenyl)methylsulfanyl]benzene
CID 112786293
6-[(2-nitrophenyl)methylsulfanyl]pyridazin-3-amine
CID 15032611
2-[(2-nitrophenyl)methylsulfanyl]benzaldehyde
CID 139661430
4-fluoro-3-[(2-nitrophenyl)methylsulfanyl]benzoic acid
CID 80555186
3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 727587
2-[(2-nitrophenyl)methylsulfanyl]ethanamine
CID 24697543
1-[(2-nitrophenyl)methylsulfanyl]propan-2-amine
CID 66217252
2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7940622

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-3-ium?
The IUPAC name of 3-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-3-ium (CID 139649479) is 3-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-3-ium is C[n+]1c(SCc2ccccc2[N+](=O)[O-])sc2ccccc21.
What is the InChIKey of 3-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-3-ium?
The InChIKey is GPNBOAPHIDUULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N2O2S2/c1-16-13-8-4-5-9-14(13)21-15(16)20-10-11-6-2-3-7-12(11)17(18)19/h2-9H,10H2,1H3/q+1.
What are the key properties of 3-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-3-ium?
3-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-3-ium has a molecular weight of 317.42 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-3-ium is sourced from PubChem (CID 139649479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).