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

C8H14N2S3 — CID 2736514

IUPAC5-hexylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCCCSc1n[nH]c(=S)s1
InChIInChI=1S/C8H14N2S3/c1-2-3-4-5-6-12-8-10-9-7(11)13-8/h2-6H2,1H3,(H,9,11)
InChIKeyPXZAXJQJAWDCKS-UHFFFAOYSA-N
MW234.41 g/mol
LogP3.87
Rot. Bonds6

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

5-hexylsulfanyl-3H-1,3,4-thiadiazole-2-thione (PubChem CID 2736514) has the molecular formula C8H14N2S3 and a molecular weight of 234.41 g/mol. Its IUPAC name is 5-hexylsulfanyl-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-hexylsulfanyl-3H-1,3,4-thiadiazole-2-thione
PubChem CID2736514
Molecular FormulaC8H14N2S3
Molecular Weight234.41 g/mol
Exact Mass234.03
IUPAC Name5-hexylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCCCSc1n[nH]c(=S)s1
InChIInChI=1S/C8H14N2S3/c1-2-3-4-5-6-12-8-10-9-7(11)13-8/h2-6H2,1H3,(H,9,11)
InChIKeyPXZAXJQJAWDCKS-UHFFFAOYSA-N
XLogP3.87
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.41
LogP ≤ 53.87
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-hexylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-hexylsulfanyl-3H-1,3,4-thiadiazole-2-thione (CID 2736514) is 5-hexylsulfanyl-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-hexylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-hexylsulfanyl-3H-1,3,4-thiadiazole-2-thione is CCCCCCSc1n[nH]c(=S)s1.
What is the InChIKey of 5-hexylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is PXZAXJQJAWDCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S3/c1-2-3-4-5-6-12-8-10-9-7(11)13-8/h2-6H2,1H3,(H,9,11).
What are the key properties of 5-hexylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
5-hexylsulfanyl-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 234.41 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexylsulfanyl-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 2736514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).