3-[2-(1,3-thiazol-2-ylsulfanyl)ethylsulfonyl]benzonitrile

C12H10N2O2S3 — CID 115563482

IUPAC3-[2-(1,3-thiazol-2-ylsulfanyl)ethylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CCSc2nccs2)c1
InChIInChI=1S/C12H10N2O2S3/c13-9-10-2-1-3-11(8-10)19(15,16)7-6-18-12-14-4-5-17-12/h1-5,8H,6-7H2
InChIKeyUPCFWTFYMORUHV-UHFFFAOYSA-N
MW310.43 g/mol
LogP2.58
Rot. Bonds5

About 3-[2-(1,3-thiazol-2-ylsulfanyl)ethylsulfonyl]benzonitrile

3-[2-(1,3-thiazol-2-ylsulfanyl)ethylsulfonyl]benzonitrile (PubChem CID 115563482) has the molecular formula C12H10N2O2S3 and a molecular weight of 310.43 g/mol. Its IUPAC name is 3-[2-(1,3-thiazol-2-ylsulfanyl)ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(1,3-thiazol-2-ylsulfanyl)ethylsulfonyl]benzonitrile
PubChem CID115563482
Molecular FormulaC12H10N2O2S3
Molecular Weight310.43 g/mol
Exact Mass309.99
IUPAC Name3-[2-(1,3-thiazol-2-ylsulfanyl)ethylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CCSc2nccs2)c1
InChIInChI=1S/C12H10N2O2S3/c13-9-10-2-1-3-11(8-10)19(15,16)7-6-18-12-14-4-5-17-12/h1-5,8H,6-7H2
InChIKeyUPCFWTFYMORUHV-UHFFFAOYSA-N
XLogP2.58
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

Analyze 3-[2-(1,3-thiazol-2-ylsulfanyl)ethylsulfonyl]benzonitrile 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

3-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethylsulfonyl]benzonitrile
CID 115563476
3-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
CID 60552938
3-[2-(4-methylphenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563392
3-[2-(2-bromophenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563474
3-[2-(3-chlorophenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563484
3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile
CID 115563475
3-[2-(3,5-dibromopyrazol-1-yl)ethylsulfonyl]benzonitrile
CID 114692792
3-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethylsulfonyl]benzonitrile
CID 84590117
3-[2-[(6-bromo-3-pyridinyl)oxy]ethylsulfonyl]benzonitrile
CID 107396844
ethyl 2-[2-(3-cyanophenyl)sulfonylethylsulfanyl]acetate
CID 115563389
3-[2-(3-chloro-2-oxopyrazin-1-yl)ethylsulfonyl]benzonitrile
CID 114561547
3-[2-(4-iodo-6-oxopyridazin-1-yl)ethylsulfonyl]benzonitrile
CID 114553464

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-thiazol-2-ylsulfanyl)ethylsulfonyl]benzonitrile?
The IUPAC name of 3-[2-(1,3-thiazol-2-ylsulfanyl)ethylsulfonyl]benzonitrile (CID 115563482) is 3-[2-(1,3-thiazol-2-ylsulfanyl)ethylsulfonyl]benzonitrile.
What is the SMILES notation for 3-[2-(1,3-thiazol-2-ylsulfanyl)ethylsulfonyl]benzonitrile?
The canonical SMILES for 3-[2-(1,3-thiazol-2-ylsulfanyl)ethylsulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)CCSc2nccs2)c1.
What is the InChIKey of 3-[2-(1,3-thiazol-2-ylsulfanyl)ethylsulfonyl]benzonitrile?
The InChIKey is UPCFWTFYMORUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S3/c13-9-10-2-1-3-11(8-10)19(15,16)7-6-18-12-14-4-5-17-12/h1-5,8H,6-7H2.
What are the key properties of 3-[2-(1,3-thiazol-2-ylsulfanyl)ethylsulfonyl]benzonitrile?
3-[2-(1,3-thiazol-2-ylsulfanyl)ethylsulfonyl]benzonitrile has a molecular weight of 310.43 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-thiazol-2-ylsulfanyl)ethylsulfonyl]benzonitrile is sourced from PubChem (CID 115563482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).