3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-thiadiazol-5-amine

C10H8ClN3O2S — CID 43556090

IUPAC3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-thiadiazol-5-amine
SMILESNc1nc(-c2cc(Cl)c3c(c2)OCCO3)ns1
InChIInChI=1S/C10H8ClN3O2S/c11-6-3-5(9-13-10(12)17-14-9)4-7-8(6)16-2-1-15-7/h3-4H,1-2H2,(H2,12,13,14)
InChIKeyYRENCDCLRKBPQN-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.21
Rot. Bonds1

About 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-thiadiazol-5-amine

3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-thiadiazol-5-amine (PubChem CID 43556090) has the molecular formula C10H8ClN3O2S and a molecular weight of 269.71 g/mol. Its IUPAC name is 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-thiadiazol-5-amine
PubChem CID43556090
Molecular FormulaC10H8ClN3O2S
Molecular Weight269.71 g/mol
Exact Mass269.00
IUPAC Name3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-thiadiazol-5-amine
SMILESNc1nc(-c2cc(Cl)c3c(c2)OCCO3)ns1
InChIInChI=1S/C10H8ClN3O2S/c11-6-3-5(9-13-10(12)17-14-9)4-7-8(6)16-2-1-15-7/h3-4H,1-2H2,(H2,12,13,14)
InChIKeyYRENCDCLRKBPQN-UHFFFAOYSA-N
XLogP2.21
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-thiadiazol-5-amine (CID 43556090) is 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-thiadiazol-5-amine is Nc1nc(-c2cc(Cl)c3c(c2)OCCO3)ns1.
What is the InChIKey of 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-thiadiazol-5-amine?
The InChIKey is YRENCDCLRKBPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2S/c11-6-3-5(9-13-10(12)17-14-9)4-7-8(6)16-2-1-15-7/h3-4H,1-2H2,(H2,12,13,14).
What are the key properties of 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-thiadiazol-5-amine?
3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-thiadiazol-5-amine has a molecular weight of 269.71 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 43556090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).