2-bromo-4-(thiolan-3-yl)-1,3-thiazole

C7H8BrNS2 — CID 115046672

IUPAC2-bromo-4-(thiolan-3-yl)-1,3-thiazole
SMILESBrc1nc(C2CCSC2)cs1
InChIInChI=1S/C7H8BrNS2/c8-7-9-6(4-11-7)5-1-2-10-3-5/h4-5H,1-3H2
InChIKeyCCGXDPBUASBIKB-UHFFFAOYSA-N
MW250.19 g/mol
LogP3.13
Rot. Bonds1

About 2-bromo-4-(thiolan-3-yl)-1,3-thiazole

2-bromo-4-(thiolan-3-yl)-1,3-thiazole (PubChem CID 115046672) has the molecular formula C7H8BrNS2 and a molecular weight of 250.19 g/mol. Its IUPAC name is 2-bromo-4-(thiolan-3-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-bromo-4-(thiolan-3-yl)-1,3-thiazole
PubChem CID115046672
Molecular FormulaC7H8BrNS2
Molecular Weight250.19 g/mol
Exact Mass248.93
IUPAC Name2-bromo-4-(thiolan-3-yl)-1,3-thiazole
SMILESBrc1nc(C2CCSC2)cs1
InChIInChI=1S/C7H8BrNS2/c8-7-9-6(4-11-7)5-1-2-10-3-5/h4-5H,1-3H2
InChIKeyCCGXDPBUASBIKB-UHFFFAOYSA-N
XLogP3.13
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.19
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(thiolan-3-yl)-1,3-thiazole?
The IUPAC name of 2-bromo-4-(thiolan-3-yl)-1,3-thiazole (CID 115046672) is 2-bromo-4-(thiolan-3-yl)-1,3-thiazole.
What is the SMILES notation for 2-bromo-4-(thiolan-3-yl)-1,3-thiazole?
The canonical SMILES for 2-bromo-4-(thiolan-3-yl)-1,3-thiazole is Brc1nc(C2CCSC2)cs1.
What is the InChIKey of 2-bromo-4-(thiolan-3-yl)-1,3-thiazole?
The InChIKey is CCGXDPBUASBIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNS2/c8-7-9-6(4-11-7)5-1-2-10-3-5/h4-5H,1-3H2.
What are the key properties of 2-bromo-4-(thiolan-3-yl)-1,3-thiazole?
2-bromo-4-(thiolan-3-yl)-1,3-thiazole has a molecular weight of 250.19 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(thiolan-3-yl)-1,3-thiazole is sourced from PubChem (CID 115046672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).