4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-thiazepane

C7H10BrN3S2 — CID 64624310

IUPAC4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-thiazepane
SMILESBrc1nnc(N2CCCSCC2)s1
InChIInChI=1S/C7H10BrN3S2/c8-6-9-10-7(13-6)11-2-1-4-12-5-3-11/h1-5H2
InChIKeyMVUOOIQYRYMHNO-UHFFFAOYSA-N
MW280.22 g/mol
LogP2.24
Rot. Bonds1

About 4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-thiazepane

4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-thiazepane (PubChem CID 64624310) has the molecular formula C7H10BrN3S2 and a molecular weight of 280.22 g/mol. Its IUPAC name is 4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-thiazepane
PubChem CID64624310
Molecular FormulaC7H10BrN3S2
Molecular Weight280.22 g/mol
Exact Mass278.95
IUPAC Name4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-thiazepane
SMILESBrc1nnc(N2CCCSCC2)s1
InChIInChI=1S/C7H10BrN3S2/c8-6-9-10-7(13-6)11-2-1-4-12-5-3-11/h1-5H2
InChIKeyMVUOOIQYRYMHNO-UHFFFAOYSA-N
XLogP2.24
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.22
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-thiazepane?
The IUPAC name of 4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-thiazepane (CID 64624310) is 4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-thiazepane.
What is the SMILES notation for 4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-thiazepane?
The canonical SMILES for 4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-thiazepane is Brc1nnc(N2CCCSCC2)s1.
What is the InChIKey of 4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-thiazepane?
The InChIKey is MVUOOIQYRYMHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN3S2/c8-6-9-10-7(13-6)11-2-1-4-12-5-3-11/h1-5H2.
What are the key properties of 4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-thiazepane?
4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-thiazepane has a molecular weight of 280.22 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-thiazepane is sourced from PubChem (CID 64624310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).