4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenol

C9H8N4OS2 — CID 139221936

IUPAC4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenol
SMILESCSc1nnc(/N=N/c2ccc(O)cc2)s1
InChIInChI=1S/C9H8N4OS2/c1-15-9-13-12-8(16-9)11-10-6-2-4-7(14)5-3-6/h2-5,14H,1H3/b11-10+
InChIKeyJTNOIRAGZSIWOG-ZHACJKMWSA-N
MW252.32 g/mol
LogP3.38
Rot. Bonds3

About 4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenol

4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenol (PubChem CID 139221936) has the molecular formula C9H8N4OS2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenol.

Molecular Properties

Compound Name4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenol
PubChem CID139221936
Molecular FormulaC9H8N4OS2
Molecular Weight252.32 g/mol
Exact Mass252.01
IUPAC Name4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenol
SMILESCSc1nnc(/N=N/c2ccc(O)cc2)s1
InChIInChI=1S/C9H8N4OS2/c1-15-9-13-12-8(16-9)11-10-6-2-4-7(14)5-3-6/h2-5,14H,1H3/b11-10+
InChIKeyJTNOIRAGZSIWOG-ZHACJKMWSA-N
XLogP3.38
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenol?
The IUPAC name of 4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenol (CID 139221936) is 4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenol.
What is the SMILES notation for 4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenol?
The canonical SMILES for 4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenol is CSc1nnc(/N=N/c2ccc(O)cc2)s1.
What is the InChIKey of 4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenol?
The InChIKey is JTNOIRAGZSIWOG-ZHACJKMWSA-N. The full InChI is InChI=1S/C9H8N4OS2/c1-15-9-13-12-8(16-9)11-10-6-2-4-7(14)5-3-6/h2-5,14H,1H3/b11-10+.
What are the key properties of 4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenol?
4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenol has a molecular weight of 252.32 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenol is sourced from PubChem (CID 139221936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).