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

C9H16N2S3 — CID 43833465

IUPAC5-heptylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCCCCSc1n[nH]c(=S)s1
InChIInChI=1S/C9H16N2S3/c1-2-3-4-5-6-7-13-9-11-10-8(12)14-9/h2-7H2,1H3,(H,10,12)
InChIKeyZCUJLYRLTUNSAU-UHFFFAOYSA-N
MW248.44 g/mol
LogP4.26
Rot. Bonds7

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

5-heptylsulfanyl-3H-1,3,4-thiadiazole-2-thione (PubChem CID 43833465) has the molecular formula C9H16N2S3 and a molecular weight of 248.44 g/mol. Its IUPAC name is 5-heptylsulfanyl-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-heptylsulfanyl-3H-1,3,4-thiadiazole-2-thione
PubChem CID43833465
Molecular FormulaC9H16N2S3
Molecular Weight248.44 g/mol
Exact Mass248.05
IUPAC Name5-heptylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCCCCSc1n[nH]c(=S)s1
InChIInChI=1S/C9H16N2S3/c1-2-3-4-5-6-7-13-9-11-10-8(12)14-9/h2-7H2,1H3,(H,10,12)
InChIKeyZCUJLYRLTUNSAU-UHFFFAOYSA-N
XLogP4.26
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.44
LogP ≤ 54.26
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-heptylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-heptylsulfanyl-3H-1,3,4-thiadiazole-2-thione (CID 43833465) is 5-heptylsulfanyl-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-heptylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-heptylsulfanyl-3H-1,3,4-thiadiazole-2-thione is CCCCCCCSc1n[nH]c(=S)s1.
What is the InChIKey of 5-heptylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is ZCUJLYRLTUNSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S3/c1-2-3-4-5-6-7-13-9-11-10-8(12)14-9/h2-7H2,1H3,(H,10,12).
What are the key properties of 5-heptylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
5-heptylsulfanyl-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 248.44 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptylsulfanyl-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 43833465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).