3-butylsulfanyl-4-iodo-1,2,5-thiadiazole

C6H9IN2S2 — CID 19600310

IUPAC3-butylsulfanyl-4-iodo-1,2,5-thiadiazole
SMILESCCCCSc1nsnc1I
InChIInChI=1S/C6H9IN2S2/c1-2-3-4-10-6-5(7)8-11-9-6/h2-4H2,1H3
InChIKeyDCHIZFDMNPDUTD-UHFFFAOYSA-N
MW300.19 g/mol
LogP3.03
Rot. Bonds4

About 3-butylsulfanyl-4-iodo-1,2,5-thiadiazole

3-butylsulfanyl-4-iodo-1,2,5-thiadiazole (PubChem CID 19600310) has the molecular formula C6H9IN2S2 and a molecular weight of 300.19 g/mol. Its IUPAC name is 3-butylsulfanyl-4-iodo-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-butylsulfanyl-4-iodo-1,2,5-thiadiazole
PubChem CID19600310
Molecular FormulaC6H9IN2S2
Molecular Weight300.19 g/mol
Exact Mass299.93
IUPAC Name3-butylsulfanyl-4-iodo-1,2,5-thiadiazole
SMILESCCCCSc1nsnc1I
InChIInChI=1S/C6H9IN2S2/c1-2-3-4-10-6-5(7)8-11-9-6/h2-4H2,1H3
InChIKeyDCHIZFDMNPDUTD-UHFFFAOYSA-N
XLogP3.03
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-4-iodo-1,2,5-thiadiazole?
The IUPAC name of 3-butylsulfanyl-4-iodo-1,2,5-thiadiazole (CID 19600310) is 3-butylsulfanyl-4-iodo-1,2,5-thiadiazole.
What is the SMILES notation for 3-butylsulfanyl-4-iodo-1,2,5-thiadiazole?
The canonical SMILES for 3-butylsulfanyl-4-iodo-1,2,5-thiadiazole is CCCCSc1nsnc1I.
What is the InChIKey of 3-butylsulfanyl-4-iodo-1,2,5-thiadiazole?
The InChIKey is DCHIZFDMNPDUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9IN2S2/c1-2-3-4-10-6-5(7)8-11-9-6/h2-4H2,1H3.
What are the key properties of 3-butylsulfanyl-4-iodo-1,2,5-thiadiazole?
3-butylsulfanyl-4-iodo-1,2,5-thiadiazole has a molecular weight of 300.19 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-4-iodo-1,2,5-thiadiazole is sourced from PubChem (CID 19600310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).