2-heptyl-1,3,4-thiadiazole

C9H16N2S — CID 18997743

IUPAC2-heptyl-1,3,4-thiadiazole
SMILESCCCCCCCc1nncs1
InChIInChI=1S/C9H16N2S/c1-2-3-4-5-6-7-9-11-10-8-12-9/h8H,2-7H2,1H3
InChIKeySYMUBHZIMAXWTB-UHFFFAOYSA-N
MW184.31 g/mol
LogP3.05
Rot. Bonds6

About 2-heptyl-1,3,4-thiadiazole

2-heptyl-1,3,4-thiadiazole (PubChem CID 18997743) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 2-heptyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-heptyl-1,3,4-thiadiazole
PubChem CID18997743
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name2-heptyl-1,3,4-thiadiazole
SMILESCCCCCCCc1nncs1
InChIInChI=1S/C9H16N2S/c1-2-3-4-5-6-7-9-11-10-8-12-9/h8H,2-7H2,1H3
InChIKeySYMUBHZIMAXWTB-UHFFFAOYSA-N
XLogP3.05
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-heptyl-1,3,4-thiadiazole?
The IUPAC name of 2-heptyl-1,3,4-thiadiazole (CID 18997743) is 2-heptyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-heptyl-1,3,4-thiadiazole?
The canonical SMILES for 2-heptyl-1,3,4-thiadiazole is CCCCCCCc1nncs1.
What is the InChIKey of 2-heptyl-1,3,4-thiadiazole?
The InChIKey is SYMUBHZIMAXWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-2-3-4-5-6-7-9-11-10-8-12-9/h8H,2-7H2,1H3.
What are the key properties of 2-heptyl-1,3,4-thiadiazole?
2-heptyl-1,3,4-thiadiazole has a molecular weight of 184.31 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-1,3,4-thiadiazole is sourced from PubChem (CID 18997743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).