4-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)benzonitrile

C16H11N3O2S2 — CID 22911691

IUPAC4-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2nnc(S(=O)(=O)Cc3ccccc3)s2)cc1
InChIInChI=1S/C16H11N3O2S2/c17-10-12-6-8-14(9-7-12)15-18-19-16(22-15)23(20,21)11-13-4-2-1-3-5-13/h1-9H,11H2
InChIKeyRTFDEAVJIMIEBU-UHFFFAOYSA-N
MW341.42 g/mol
LogP3.05
Rot. Bonds4

About 4-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)benzonitrile

4-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)benzonitrile (PubChem CID 22911691) has the molecular formula C16H11N3O2S2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 4-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)benzonitrile
PubChem CID22911691
Molecular FormulaC16H11N3O2S2
Molecular Weight341.42 g/mol
Exact Mass341.03
IUPAC Name4-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2nnc(S(=O)(=O)Cc3ccccc3)s2)cc1
InChIInChI=1S/C16H11N3O2S2/c17-10-12-6-8-14(9-7-12)15-18-19-16(22-15)23(20,21)11-13-4-2-1-3-5-13/h1-9H,11H2
InChIKeyRTFDEAVJIMIEBU-UHFFFAOYSA-N
XLogP3.05
TPSA83.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-cyanophenyl)-1-phenylmethanesulfonamide
CID 798666
N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide
CID 100609615
4-(3-phenylpropylsulfonylmethyl)benzonitrile
CID 82178242
4-[[4-(2-phenylethenyl)phenyl]sulfonylmethyl]benzonitrile
CID 175320678
4-[5-[(3-ethylphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzonitrile
CID 123248914
4-[(1-oxidopyridin-1-ium-2-yl)sulfonylmethyl]benzonitrile
CID 501124
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
2,5-bis(4-phenylphenyl)-1,3,4-thiadiazole
CID 122206222
4-[(4-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]benzonitrile
CID 53499822
4-[4-(5-phenylpentyl)phenyl]benzonitrile
CID 101022686
2-(4-chlorophenyl)sulfonyl-5-phenyl-1,3,4-thiadiazole
CID 10568909
3-[(4-cyanophenyl)methylsulfonyl]benzoic acid
CID 43322977

Frequently Asked Questions

What is the IUPAC name of 4-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)benzonitrile?
The IUPAC name of 4-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)benzonitrile (CID 22911691) is 4-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)benzonitrile.
What is the SMILES notation for 4-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)benzonitrile?
The canonical SMILES for 4-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)benzonitrile is N#Cc1ccc(-c2nnc(S(=O)(=O)Cc3ccccc3)s2)cc1.
What is the InChIKey of 4-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)benzonitrile?
The InChIKey is RTFDEAVJIMIEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2S2/c17-10-12-6-8-14(9-7-12)15-18-19-16(22-15)23(20,21)11-13-4-2-1-3-5-13/h1-9H,11H2.
What are the key properties of 4-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)benzonitrile?
4-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)benzonitrile has a molecular weight of 341.42 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)benzonitrile is sourced from PubChem (CID 22911691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).