3-chloro-4-(2-methylpropylsulfanyl)-1,2,5-thiadiazole

C6H9ClN2S2 — CID 43808341

IUPAC3-chloro-4-(2-methylpropylsulfanyl)-1,2,5-thiadiazole
SMILESCC(C)CSc1nsnc1Cl
InChIInChI=1S/C6H9ClN2S2/c1-4(2)3-10-6-5(7)8-11-9-6/h4H,3H2,1-2H3
InChIKeyQIOIAJQVOFQEEA-UHFFFAOYSA-N
MW208.74 g/mol
LogP2.94
Rot. Bonds3

About 3-chloro-4-(2-methylpropylsulfanyl)-1,2,5-thiadiazole

3-chloro-4-(2-methylpropylsulfanyl)-1,2,5-thiadiazole (PubChem CID 43808341) has the molecular formula C6H9ClN2S2 and a molecular weight of 208.74 g/mol. Its IUPAC name is 3-chloro-4-(2-methylpropylsulfanyl)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-chloro-4-(2-methylpropylsulfanyl)-1,2,5-thiadiazole
PubChem CID43808341
Molecular FormulaC6H9ClN2S2
Molecular Weight208.74 g/mol
Exact Mass207.99
IUPAC Name3-chloro-4-(2-methylpropylsulfanyl)-1,2,5-thiadiazole
SMILESCC(C)CSc1nsnc1Cl
InChIInChI=1S/C6H9ClN2S2/c1-4(2)3-10-6-5(7)8-11-9-6/h4H,3H2,1-2H3
InChIKeyQIOIAJQVOFQEEA-UHFFFAOYSA-N
XLogP2.94
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.74
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-methylpropylsulfanyl)-1,2,5-thiadiazole?
The IUPAC name of 3-chloro-4-(2-methylpropylsulfanyl)-1,2,5-thiadiazole (CID 43808341) is 3-chloro-4-(2-methylpropylsulfanyl)-1,2,5-thiadiazole.
What is the SMILES notation for 3-chloro-4-(2-methylpropylsulfanyl)-1,2,5-thiadiazole?
The canonical SMILES for 3-chloro-4-(2-methylpropylsulfanyl)-1,2,5-thiadiazole is CC(C)CSc1nsnc1Cl.
What is the InChIKey of 3-chloro-4-(2-methylpropylsulfanyl)-1,2,5-thiadiazole?
The InChIKey is QIOIAJQVOFQEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2S2/c1-4(2)3-10-6-5(7)8-11-9-6/h4H,3H2,1-2H3.
What are the key properties of 3-chloro-4-(2-methylpropylsulfanyl)-1,2,5-thiadiazole?
3-chloro-4-(2-methylpropylsulfanyl)-1,2,5-thiadiazole has a molecular weight of 208.74 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-methylpropylsulfanyl)-1,2,5-thiadiazole is sourced from PubChem (CID 43808341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).