5-(3,6,6-trimethylheptylsulfanyl)-3H-1,3,4-thiadiazole-2-thione

C12H22N2S3 — CID 14251310

IUPAC5-(3,6,6-trimethylheptylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
SMILESCC(CCSc1n[nH]c(=S)s1)CCC(C)(C)C
InChIInChI=1S/C12H22N2S3/c1-9(5-7-12(2,3)4)6-8-16-11-14-13-10(15)17-11/h9H,5-8H2,1-4H3,(H,13,15)
InChIKeyCPQCTGBNDLACDO-UHFFFAOYSA-N
MW290.52 g/mol
LogP5.15
Rot. Bonds6

About 5-(3,6,6-trimethylheptylsulfanyl)-3H-1,3,4-thiadiazole-2-thione

5-(3,6,6-trimethylheptylsulfanyl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 14251310) has the molecular formula C12H22N2S3 and a molecular weight of 290.52 g/mol. Its IUPAC name is 5-(3,6,6-trimethylheptylsulfanyl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(3,6,6-trimethylheptylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID14251310
Molecular FormulaC12H22N2S3
Molecular Weight290.52 g/mol
Exact Mass290.09
IUPAC Name5-(3,6,6-trimethylheptylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
SMILESCC(CCSc1n[nH]c(=S)s1)CCC(C)(C)C
InChIInChI=1S/C12H22N2S3/c1-9(5-7-12(2,3)4)6-8-16-11-14-13-10(15)17-11/h9H,5-8H2,1-4H3,(H,13,15)
InChIKeyCPQCTGBNDLACDO-UHFFFAOYSA-N
XLogP5.15
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.52
LogP ≤ 55.15
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-(3,6,6-trimethylheptylsulfanyl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(3,6,6-trimethylheptylsulfanyl)-3H-1,3,4-thiadiazole-2-thione (CID 14251310) is 5-(3,6,6-trimethylheptylsulfanyl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(3,6,6-trimethylheptylsulfanyl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(3,6,6-trimethylheptylsulfanyl)-3H-1,3,4-thiadiazole-2-thione is CC(CCSc1n[nH]c(=S)s1)CCC(C)(C)C.
What is the InChIKey of 5-(3,6,6-trimethylheptylsulfanyl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is CPQCTGBNDLACDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S3/c1-9(5-7-12(2,3)4)6-8-16-11-14-13-10(15)17-11/h9H,5-8H2,1-4H3,(H,13,15).
What are the key properties of 5-(3,6,6-trimethylheptylsulfanyl)-3H-1,3,4-thiadiazole-2-thione?
5-(3,6,6-trimethylheptylsulfanyl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 290.52 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,6,6-trimethylheptylsulfanyl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 14251310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).