5-[(4-ethenylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione

C11H10N2S3 — CID 22556397

IUPAC5-[(4-ethenylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESC=Cc1ccc(CSc2n[nH]c(=S)s2)cc1
InChIInChI=1S/C11H10N2S3/c1-2-8-3-5-9(6-4-8)7-15-11-13-12-10(14)16-11/h2-6H,1,7H2,(H,12,14)
InChIKeyDIJJEDVDBPLRLK-UHFFFAOYSA-N
MW266.42 g/mol
LogP4.14
Rot. Bonds4

About 5-[(4-ethenylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione

5-[(4-ethenylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 22556397) has the molecular formula C11H10N2S3 and a molecular weight of 266.42 g/mol. Its IUPAC name is 5-[(4-ethenylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(4-ethenylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID22556397
Molecular FormulaC11H10N2S3
Molecular Weight266.42 g/mol
Exact Mass266.00
IUPAC Name5-[(4-ethenylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESC=Cc1ccc(CSc2n[nH]c(=S)s2)cc1
InChIInChI=1S/C11H10N2S3/c1-2-8-3-5-9(6-4-8)7-15-11-13-12-10(14)16-11/h2-6H,1,7H2,(H,12,14)
InChIKeyDIJJEDVDBPLRLK-UHFFFAOYSA-N
XLogP4.14
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethenylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(4-ethenylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (CID 22556397) is 5-[(4-ethenylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(4-ethenylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(4-ethenylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is C=Cc1ccc(CSc2n[nH]c(=S)s2)cc1.
What is the InChIKey of 5-[(4-ethenylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is DIJJEDVDBPLRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2S3/c1-2-8-3-5-9(6-4-8)7-15-11-13-12-10(14)16-11/h2-6H,1,7H2,(H,12,14).
What are the key properties of 5-[(4-ethenylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
5-[(4-ethenylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 266.42 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethenylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 22556397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).