5-(bromomethyl)-4-propan-2-yl-1,3-thiazole

C7H10BrNS — CID 59589368

IUPAC5-(bromomethyl)-4-propan-2-yl-1,3-thiazole
SMILESCC(C)c1ncsc1CBr
InChIInChI=1S/C7H10BrNS/c1-5(2)7-6(3-8)10-4-9-7/h4-5H,3H2,1-2H3
InChIKeySZMJVXUMKPNGJY-UHFFFAOYSA-N
MW220.13 g/mol
LogP3.16
Rot. Bonds2

About 5-(bromomethyl)-4-propan-2-yl-1,3-thiazole

5-(bromomethyl)-4-propan-2-yl-1,3-thiazole (PubChem CID 59589368) has the molecular formula C7H10BrNS and a molecular weight of 220.13 g/mol. Its IUPAC name is 5-(bromomethyl)-4-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name5-(bromomethyl)-4-propan-2-yl-1,3-thiazole
PubChem CID59589368
Molecular FormulaC7H10BrNS
Molecular Weight220.13 g/mol
Exact Mass218.97
IUPAC Name5-(bromomethyl)-4-propan-2-yl-1,3-thiazole
SMILESCC(C)c1ncsc1CBr
InChIInChI=1S/C7H10BrNS/c1-5(2)7-6(3-8)10-4-9-7/h4-5H,3H2,1-2H3
InChIKeySZMJVXUMKPNGJY-UHFFFAOYSA-N
XLogP3.16
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.13
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-4-propan-2-yl-1,3-thiazole?
The IUPAC name of 5-(bromomethyl)-4-propan-2-yl-1,3-thiazole (CID 59589368) is 5-(bromomethyl)-4-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 5-(bromomethyl)-4-propan-2-yl-1,3-thiazole?
The canonical SMILES for 5-(bromomethyl)-4-propan-2-yl-1,3-thiazole is CC(C)c1ncsc1CBr.
What is the InChIKey of 5-(bromomethyl)-4-propan-2-yl-1,3-thiazole?
The InChIKey is SZMJVXUMKPNGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrNS/c1-5(2)7-6(3-8)10-4-9-7/h4-5H,3H2,1-2H3.
What are the key properties of 5-(bromomethyl)-4-propan-2-yl-1,3-thiazole?
5-(bromomethyl)-4-propan-2-yl-1,3-thiazole has a molecular weight of 220.13 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-4-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 59589368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).