4,5-bis(4-nitrosulfanylphenyl)thiadiazole

C14H8N4O4S3 — CID 88600691

IUPAC4,5-bis(4-nitrosulfanylphenyl)thiadiazole
SMILESO=[N+]([O-])Sc1ccc(-c2nnsc2-c2ccc(S[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H8N4O4S3/c19-17(20)24-11-5-1-9(2-6-11)13-14(23-16-15-13)10-3-7-12(8-4-10)25-18(21)22/h1-8H
InChIKeyAAQNTDIHQCNXBP-UHFFFAOYSA-N
MW392.44 g/mol
LogP4.44
Rot. Bonds6

About 4,5-bis(4-nitrosulfanylphenyl)thiadiazole

4,5-bis(4-nitrosulfanylphenyl)thiadiazole (PubChem CID 88600691) has the molecular formula C14H8N4O4S3 and a molecular weight of 392.44 g/mol. Its IUPAC name is 4,5-bis(4-nitrosulfanylphenyl)thiadiazole.

Molecular Properties

Compound Name4,5-bis(4-nitrosulfanylphenyl)thiadiazole
PubChem CID88600691
Molecular FormulaC14H8N4O4S3
Molecular Weight392.44 g/mol
Exact Mass391.97
IUPAC Name4,5-bis(4-nitrosulfanylphenyl)thiadiazole
SMILESO=[N+]([O-])Sc1ccc(-c2nnsc2-c2ccc(S[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H8N4O4S3/c19-17(20)24-11-5-1-9(2-6-11)13-14(23-16-15-13)10-3-7-12(8-4-10)25-18(21)22/h1-8H
InChIKeyAAQNTDIHQCNXBP-UHFFFAOYSA-N
XLogP4.44
TPSA112.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-nitrosulfanylphenyl)thiadiazole?
The IUPAC name of 4,5-bis(4-nitrosulfanylphenyl)thiadiazole (CID 88600691) is 4,5-bis(4-nitrosulfanylphenyl)thiadiazole.
What is the SMILES notation for 4,5-bis(4-nitrosulfanylphenyl)thiadiazole?
The canonical SMILES for 4,5-bis(4-nitrosulfanylphenyl)thiadiazole is O=[N+]([O-])Sc1ccc(-c2nnsc2-c2ccc(S[N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4,5-bis(4-nitrosulfanylphenyl)thiadiazole?
The InChIKey is AAQNTDIHQCNXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O4S3/c19-17(20)24-11-5-1-9(2-6-11)13-14(23-16-15-13)10-3-7-12(8-4-10)25-18(21)22/h1-8H.
What are the key properties of 4,5-bis(4-nitrosulfanylphenyl)thiadiazole?
4,5-bis(4-nitrosulfanylphenyl)thiadiazole has a molecular weight of 392.44 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-nitrosulfanylphenyl)thiadiazole is sourced from PubChem (CID 88600691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).