methyl-[3-(4-nitrophenyl)-1,4,2-dithiazol-5-ylidene]sulfanium

C9H7N2O2S3+ — CID 10089745

IUPACmethyl-[3-(4-nitrophenyl)-1,4,2-dithiazol-5-ylidene]sulfanium
SMILESC/[S+]=c1\snc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C9H7N2O2S3/c1-14-9-15-8(10-16-9)6-2-4-7(5-3-6)11(12)13/h2-5H,1H3/q+1
InChIKeySZBVMMIYAZMVEN-UHFFFAOYSA-N
MW271.37 g/mol
LogP3.02
Rot. Bonds2

About methyl-[3-(4-nitrophenyl)-1,4,2-dithiazol-5-ylidene]sulfanium

methyl-[3-(4-nitrophenyl)-1,4,2-dithiazol-5-ylidene]sulfanium (PubChem CID 10089745) has the molecular formula C9H7N2O2S3+ and a molecular weight of 271.37 g/mol. Its IUPAC name is methyl-[3-(4-nitrophenyl)-1,4,2-dithiazol-5-ylidene]sulfanium.

Molecular Properties

Compound Namemethyl-[3-(4-nitrophenyl)-1,4,2-dithiazol-5-ylidene]sulfanium
PubChem CID10089745
Molecular FormulaC9H7N2O2S3+
Molecular Weight271.37 g/mol
Exact Mass270.97
IUPAC Namemethyl-[3-(4-nitrophenyl)-1,4,2-dithiazol-5-ylidene]sulfanium
SMILESC/[S+]=c1\snc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C9H7N2O2S3/c1-14-9-15-8(10-16-9)6-2-4-7(5-3-6)11(12)13/h2-5H,1H3/q+1
InChIKeySZBVMMIYAZMVEN-UHFFFAOYSA-N
XLogP3.02
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl-[3-(4-nitrophenyl)-1,4,2-dithiazol-5-ylidene]sulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxy-2-(4-nitrophenyl)-1,3-thiazin-6-one
CID 135802594
2,5-dimethyl-4-(4-nitrophenyl)-1,3-thiazole
CID 67621456
2-[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]ethanamine
CID 79153259
4-(4-nitrophenyl)thiadiazole-5-carbaldehyde
CID 15169182
4,7-dimethyl-2-(4-nitrophenyl)-5,6-dihydro-1,3-benzothiazole
CID 142318792
2-ethyl-5-(4-nitrophenyl)-1,3-thiazole
CID 58780787
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
ethane;1-nitro-4-propylbenzene
CID 123575523
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
2-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]guanidine
CID 14140345
N,N-dimethyl-4-[4-methyl-5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline
CID 13443930
2-[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]acetic acid
CID 64662696

Frequently Asked Questions

What is the IUPAC name of methyl-[3-(4-nitrophenyl)-1,4,2-dithiazol-5-ylidene]sulfanium?
The IUPAC name of methyl-[3-(4-nitrophenyl)-1,4,2-dithiazol-5-ylidene]sulfanium (CID 10089745) is methyl-[3-(4-nitrophenyl)-1,4,2-dithiazol-5-ylidene]sulfanium.
What is the SMILES notation for methyl-[3-(4-nitrophenyl)-1,4,2-dithiazol-5-ylidene]sulfanium?
The canonical SMILES for methyl-[3-(4-nitrophenyl)-1,4,2-dithiazol-5-ylidene]sulfanium is C/[S+]=c1\snc(-c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of methyl-[3-(4-nitrophenyl)-1,4,2-dithiazol-5-ylidene]sulfanium?
The InChIKey is SZBVMMIYAZMVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N2O2S3/c1-14-9-15-8(10-16-9)6-2-4-7(5-3-6)11(12)13/h2-5H,1H3/q+1.
What are the key properties of methyl-[3-(4-nitrophenyl)-1,4,2-dithiazol-5-ylidene]sulfanium?
methyl-[3-(4-nitrophenyl)-1,4,2-dithiazol-5-ylidene]sulfanium has a molecular weight of 271.37 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[3-(4-nitrophenyl)-1,4,2-dithiazol-5-ylidene]sulfanium is sourced from PubChem (CID 10089745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).