3-chloro-4-propylsulfanyl-1,2,5-thiadiazole;oxalonitrile

C7H7ClN4S2 — CID 159034013

IUPAC3-chloro-4-propylsulfanyl-1,2,5-thiadiazole;oxalonitrile
SMILESCCCSc1nsnc1Cl.N#CC#N
InChIInChI=1S/C5H7ClN2S2.C2N2/c1-2-3-9-5-4(6)7-10-8-5;3-1-2-4/h2-3H2,1H3;
InChIKeyJVFQZZVJCXAKRX-UHFFFAOYSA-N
MW246.75 g/mol
LogP2.73
Rot. Bonds3

About 3-chloro-4-propylsulfanyl-1,2,5-thiadiazole;oxalonitrile

3-chloro-4-propylsulfanyl-1,2,5-thiadiazole;oxalonitrile (PubChem CID 159034013) has the molecular formula C7H7ClN4S2 and a molecular weight of 246.75 g/mol. Its IUPAC name is 3-chloro-4-propylsulfanyl-1,2,5-thiadiazole;oxalonitrile.

Molecular Properties

Compound Name3-chloro-4-propylsulfanyl-1,2,5-thiadiazole;oxalonitrile
PubChem CID159034013
Molecular FormulaC7H7ClN4S2
Molecular Weight246.75 g/mol
Exact Mass245.98
IUPAC Name3-chloro-4-propylsulfanyl-1,2,5-thiadiazole;oxalonitrile
SMILESCCCSc1nsnc1Cl.N#CC#N
InChIInChI=1S/C5H7ClN2S2.C2N2/c1-2-3-9-5-4(6)7-10-8-5;3-1-2-4/h2-3H2,1H3;
InChIKeyJVFQZZVJCXAKRX-UHFFFAOYSA-N
XLogP2.73
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.75
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-propylsulfanyl-1,2,5-thiadiazole;oxalonitrile?
The IUPAC name of 3-chloro-4-propylsulfanyl-1,2,5-thiadiazole;oxalonitrile (CID 159034013) is 3-chloro-4-propylsulfanyl-1,2,5-thiadiazole;oxalonitrile.
What is the SMILES notation for 3-chloro-4-propylsulfanyl-1,2,5-thiadiazole;oxalonitrile?
The canonical SMILES for 3-chloro-4-propylsulfanyl-1,2,5-thiadiazole;oxalonitrile is CCCSc1nsnc1Cl.N#CC#N.
What is the InChIKey of 3-chloro-4-propylsulfanyl-1,2,5-thiadiazole;oxalonitrile?
The InChIKey is JVFQZZVJCXAKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClN2S2.C2N2/c1-2-3-9-5-4(6)7-10-8-5;3-1-2-4/h2-3H2,1H3;.
What are the key properties of 3-chloro-4-propylsulfanyl-1,2,5-thiadiazole;oxalonitrile?
3-chloro-4-propylsulfanyl-1,2,5-thiadiazole;oxalonitrile has a molecular weight of 246.75 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-propylsulfanyl-1,2,5-thiadiazole;oxalonitrile is sourced from PubChem (CID 159034013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).