N-(1,3-dithian-2-ylidene)-4-methylbenzenesulfonamide

C11H13NO2S3 — CID 783795

IUPACN-(1,3-dithian-2-ylidene)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C2SCCCS2)cc1
InChIInChI=1S/C11H13NO2S3/c1-9-3-5-10(6-4-9)17(13,14)12-11-15-7-2-8-16-11/h3-6H,2,7-8H2,1H3
InChIKeyTVCHQPJOVXSMIU-UHFFFAOYSA-N
MW287.43 g/mol
LogP2.91
Rot. Bonds2

About N-(1,3-dithian-2-ylidene)-4-methylbenzenesulfonamide

N-(1,3-dithian-2-ylidene)-4-methylbenzenesulfonamide (PubChem CID 783795) has the molecular formula C11H13NO2S3 and a molecular weight of 287.43 g/mol. Its IUPAC name is N-(1,3-dithian-2-ylidene)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-dithian-2-ylidene)-4-methylbenzenesulfonamide
PubChem CID783795
Molecular FormulaC11H13NO2S3
Molecular Weight287.43 g/mol
Exact Mass287.01
IUPAC NameN-(1,3-dithian-2-ylidene)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C2SCCCS2)cc1
InChIInChI=1S/C11H13NO2S3/c1-9-3-5-10(6-4-9)17(13,14)12-11-15-7-2-8-16-11/h3-6H,2,7-8H2,1H3
InChIKeyTVCHQPJOVXSMIU-UHFFFAOYSA-N
XLogP2.91
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-(1,3-dithian-2-ylidene)-4-methylbenzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dithian-2-ylidene)-4-methylbenzenesulfonamide?
The IUPAC name of N-(1,3-dithian-2-ylidene)-4-methylbenzenesulfonamide (CID 783795) is N-(1,3-dithian-2-ylidene)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(1,3-dithian-2-ylidene)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(1,3-dithian-2-ylidene)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N=C2SCCCS2)cc1.
What is the InChIKey of N-(1,3-dithian-2-ylidene)-4-methylbenzenesulfonamide?
The InChIKey is TVCHQPJOVXSMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S3/c1-9-3-5-10(6-4-9)17(13,14)12-11-15-7-2-8-16-11/h3-6H,2,7-8H2,1H3.
What are the key properties of N-(1,3-dithian-2-ylidene)-4-methylbenzenesulfonamide?
N-(1,3-dithian-2-ylidene)-4-methylbenzenesulfonamide has a molecular weight of 287.43 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dithian-2-ylidene)-4-methylbenzenesulfonamide is sourced from PubChem (CID 783795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).