5-hexan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione

C8H14N2S3 — CID 54197766

IUPAC5-hexan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCCC(CC)Sc1n[nH]c(=S)s1
InChIInChI=1S/C8H14N2S3/c1-3-5-6(4-2)12-8-10-9-7(11)13-8/h6H,3-5H2,1-2H3,(H,9,11)
InChIKeyPNBFAHKOSIHHPZ-UHFFFAOYSA-N
MW234.41 g/mol
LogP3.87
Rot. Bonds5

About 5-hexan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione

5-hexan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione (PubChem CID 54197766) has the molecular formula C8H14N2S3 and a molecular weight of 234.41 g/mol. Its IUPAC name is 5-hexan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-hexan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione
PubChem CID54197766
Molecular FormulaC8H14N2S3
Molecular Weight234.41 g/mol
Exact Mass234.03
IUPAC Name5-hexan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCCC(CC)Sc1n[nH]c(=S)s1
InChIInChI=1S/C8H14N2S3/c1-3-5-6(4-2)12-8-10-9-7(11)13-8/h6H,3-5H2,1-2H3,(H,9,11)
InChIKeyPNBFAHKOSIHHPZ-UHFFFAOYSA-N
XLogP3.87
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hexan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-hexan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione (CID 54197766) is 5-hexan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-hexan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-hexan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione is CCCC(CC)Sc1n[nH]c(=S)s1.
What is the InChIKey of 5-hexan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is PNBFAHKOSIHHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S3/c1-3-5-6(4-2)12-8-10-9-7(11)13-8/h6H,3-5H2,1-2H3,(H,9,11).
What are the key properties of 5-hexan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
5-hexan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 234.41 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 54197766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).