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

C6H9ClN2S2 — CID 11052875

IUPAC3-butylsulfanyl-4-chloro-1,2,5-thiadiazole
SMILESCCCCSc1nsnc1Cl
InChIInChI=1S/C6H9ClN2S2/c1-2-3-4-10-6-5(7)8-11-9-6/h2-4H2,1H3
InChIKeyPTUHKOUUGVLEFG-UHFFFAOYSA-N
MW208.74 g/mol
LogP3.08
Rot. Bonds4

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

3-butylsulfanyl-4-chloro-1,2,5-thiadiazole (PubChem CID 11052875) has the molecular formula C6H9ClN2S2 and a molecular weight of 208.74 g/mol. Its IUPAC name is 3-butylsulfanyl-4-chloro-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-butylsulfanyl-4-chloro-1,2,5-thiadiazole
PubChem CID11052875
Molecular FormulaC6H9ClN2S2
Molecular Weight208.74 g/mol
Exact Mass207.99
IUPAC Name3-butylsulfanyl-4-chloro-1,2,5-thiadiazole
SMILESCCCCSc1nsnc1Cl
InChIInChI=1S/C6H9ClN2S2/c1-2-3-4-10-6-5(7)8-11-9-6/h2-4H2,1H3
InChIKeyPTUHKOUUGVLEFG-UHFFFAOYSA-N
XLogP3.08
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.74
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Chloro-4-propylthio-1,2,5-thiadiazole
CID 10774217
3-Chloro-4-ethylthio-1,2,5-thiadiazole
CID 10821262
3-Chloro-4-butylsulfonyl-1,2,5-thiadiazole
CID 15860346
3-Butylsulfanyl-4-iodo-1,2,5-thiadiazole
CID 19600310
3-Butylsulfanyl-4-chloro-1,2,5-thiadiazole;oxalonitrile
CID 67666727
Potassium;3-chloro-4-propylsulfanyl-1,2,5-thiadiazole;methanolate
CID 141884623
3-Chloro-4-propylsulfanyl-1,2,5-thiadiazole;oxalonitrile
CID 159034013
3-Chloro-4-ethylsulfanyl-1,2,5-thiadiazole;oxalonitrile
CID 161557521
3-Chloro-4-(2-methylpropylsulfanyl)-1,2,5-thiadiazole
CID 43808341
3-Butan-2-ylsulfanyl-4-chloro-1,2,5-thiadiazole
CID 43808346
3-Tert-butylsulfanyl-4-chloro-1,2,5-thiadiazole
CID 43808347
3-Chloro-4-cyclohexylsulfanyl-1,2,5-thiadiazole
CID 60885569

Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-4-chloro-1,2,5-thiadiazole?
The IUPAC name of 3-butylsulfanyl-4-chloro-1,2,5-thiadiazole (CID 11052875) is 3-butylsulfanyl-4-chloro-1,2,5-thiadiazole.
What is the SMILES notation for 3-butylsulfanyl-4-chloro-1,2,5-thiadiazole?
The canonical SMILES for 3-butylsulfanyl-4-chloro-1,2,5-thiadiazole is CCCCSc1nsnc1Cl.
What is the InChIKey of 3-butylsulfanyl-4-chloro-1,2,5-thiadiazole?
The InChIKey is PTUHKOUUGVLEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2S2/c1-2-3-4-10-6-5(7)8-11-9-6/h2-4H2,1H3.
What are the key properties of 3-butylsulfanyl-4-chloro-1,2,5-thiadiazole?
3-butylsulfanyl-4-chloro-1,2,5-thiadiazole has a molecular weight of 208.74 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-4-chloro-1,2,5-thiadiazole is sourced from PubChem (CID 11052875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).