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

C12H22N2S3 — CID 3635873

IUPAC5-decylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCCCCCCCSc1n[nH]c(=S)s1
InChIInChI=1S/C12H22N2S3/c1-2-3-4-5-6-7-8-9-10-16-12-14-13-11(15)17-12/h2-10H2,1H3,(H,13,15)
InChIKeySTUOKTRFEREHEI-UHFFFAOYSA-N
MW290.52 g/mol
LogP5.43
Rot. Bonds10

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

5-decylsulfanyl-3H-1,3,4-thiadiazole-2-thione (PubChem CID 3635873) has the molecular formula C12H22N2S3 and a molecular weight of 290.52 g/mol. Its IUPAC name is 5-decylsulfanyl-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-decylsulfanyl-3H-1,3,4-thiadiazole-2-thione
PubChem CID3635873
Molecular FormulaC12H22N2S3
Molecular Weight290.52 g/mol
Exact Mass290.09
IUPAC Name5-decylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCCCCCCCSc1n[nH]c(=S)s1
InChIInChI=1S/C12H22N2S3/c1-2-3-4-5-6-7-8-9-10-16-12-14-13-11(15)17-12/h2-10H2,1H3,(H,13,15)
InChIKeySTUOKTRFEREHEI-UHFFFAOYSA-N
XLogP5.43
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.52
LogP ≤ 55.43
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-decylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-decylsulfanyl-3H-1,3,4-thiadiazole-2-thione (CID 3635873) is 5-decylsulfanyl-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-decylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-decylsulfanyl-3H-1,3,4-thiadiazole-2-thione is CCCCCCCCCCSc1n[nH]c(=S)s1.
What is the InChIKey of 5-decylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is STUOKTRFEREHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S3/c1-2-3-4-5-6-7-8-9-10-16-12-14-13-11(15)17-12/h2-10H2,1H3,(H,13,15).
What are the key properties of 5-decylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
5-decylsulfanyl-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 290.52 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decylsulfanyl-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 3635873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).