5-pentylsulfanyl-3H-1,3,4-thiadiazole-2-thione

C7H12N2S3 — CID 2818228

IUPAC5-pentylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCCSc1n[nH]c(=S)s1
InChIInChI=1S/C7H12N2S3/c1-2-3-4-5-11-7-9-8-6(10)12-7/h2-5H2,1H3,(H,8,10)
InChIKeyDIUQFUZKOVCRSK-UHFFFAOYSA-N
MW220.39 g/mol
LogP3.48
Rot. Bonds5

About 5-pentylsulfanyl-3H-1,3,4-thiadiazole-2-thione

5-pentylsulfanyl-3H-1,3,4-thiadiazole-2-thione (PubChem CID 2818228) has the molecular formula C7H12N2S3 and a molecular weight of 220.39 g/mol. Its IUPAC name is 5-pentylsulfanyl-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-pentylsulfanyl-3H-1,3,4-thiadiazole-2-thione
PubChem CID2818228
Molecular FormulaC7H12N2S3
Molecular Weight220.39 g/mol
Exact Mass220.02
IUPAC Name5-pentylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCCSc1n[nH]c(=S)s1
InChIInChI=1S/C7H12N2S3/c1-2-3-4-5-11-7-9-8-6(10)12-7/h2-5H2,1H3,(H,8,10)
InChIKeyDIUQFUZKOVCRSK-UHFFFAOYSA-N
XLogP3.48
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-pentylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-pentylsulfanyl-3H-1,3,4-thiadiazole-2-thione (CID 2818228) is 5-pentylsulfanyl-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-pentylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-pentylsulfanyl-3H-1,3,4-thiadiazole-2-thione is CCCCCSc1n[nH]c(=S)s1.
What is the InChIKey of 5-pentylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is DIUQFUZKOVCRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S3/c1-2-3-4-5-11-7-9-8-6(10)12-7/h2-5H2,1H3,(H,8,10).
What are the key properties of 5-pentylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
5-pentylsulfanyl-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 220.39 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentylsulfanyl-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 2818228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).