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

C10H18N2S3 — CID 4269502

IUPAC5-octylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCCCCCSc1n[nH]c(=S)s1
InChIInChI=1S/C10H18N2S3/c1-2-3-4-5-6-7-8-14-10-12-11-9(13)15-10/h2-8H2,1H3,(H,11,13)
InChIKeySGPWFGFUABWPHC-UHFFFAOYSA-N
MW262.47 g/mol
LogP4.65
Rot. Bonds8

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

5-octylsulfanyl-3H-1,3,4-thiadiazole-2-thione (PubChem CID 4269502) has the molecular formula C10H18N2S3 and a molecular weight of 262.47 g/mol. Its IUPAC name is 5-octylsulfanyl-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-octylsulfanyl-3H-1,3,4-thiadiazole-2-thione
PubChem CID4269502
Molecular FormulaC10H18N2S3
Molecular Weight262.47 g/mol
Exact Mass262.06
IUPAC Name5-octylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCCCCCSc1n[nH]c(=S)s1
InChIInChI=1S/C10H18N2S3/c1-2-3-4-5-6-7-8-14-10-12-11-9(13)15-10/h2-8H2,1H3,(H,11,13)
InChIKeySGPWFGFUABWPHC-UHFFFAOYSA-N
XLogP4.65
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.47
LogP ≤ 54.65
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-octylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-octylsulfanyl-3H-1,3,4-thiadiazole-2-thione (CID 4269502) is 5-octylsulfanyl-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-octylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-octylsulfanyl-3H-1,3,4-thiadiazole-2-thione is CCCCCCCCSc1n[nH]c(=S)s1.
What is the InChIKey of 5-octylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is SGPWFGFUABWPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S3/c1-2-3-4-5-6-7-8-14-10-12-11-9(13)15-10/h2-8H2,1H3,(H,11,13).
What are the key properties of 5-octylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
5-octylsulfanyl-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 262.47 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octylsulfanyl-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 4269502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).