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

C9H14BrNS2 — CID 82434358

IUPAC5-(bromomethyl)-2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole
SMILESCSCc1nc(C(C)C)c(CBr)s1
InChIInChI=1S/C9H14BrNS2/c1-6(2)9-7(4-10)13-8(11-9)5-12-3/h6H,4-5H2,1-3H3
InChIKeyVSGGZEKEAFIRFN-UHFFFAOYSA-N
MW280.26 g/mol
LogP4.02
Rot. Bonds4

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

5-(bromomethyl)-2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole (PubChem CID 82434358) has the molecular formula C9H14BrNS2 and a molecular weight of 280.26 g/mol. Its IUPAC name is 5-(bromomethyl)-2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name5-(bromomethyl)-2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole
PubChem CID82434358
Molecular FormulaC9H14BrNS2
Molecular Weight280.26 g/mol
Exact Mass278.98
IUPAC Name5-(bromomethyl)-2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole
SMILESCSCc1nc(C(C)C)c(CBr)s1
InChIInChI=1S/C9H14BrNS2/c1-6(2)9-7(4-10)13-8(11-9)5-12-3/h6H,4-5H2,1-3H3
InChIKeyVSGGZEKEAFIRFN-UHFFFAOYSA-N
XLogP4.02
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 82434348
5-(bromomethyl)-2-(2-methoxyethyl)-4-propan-2-yl-1,3-thiazole
CID 82433749
5-(bromomethyl)-4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazole
CID 82436694
2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114359771
5-(bromomethyl)-2-tert-butyl-4-propan-2-yl-1,3-thiazole
CID 82434635
[2-(ethylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanol
CID 82434378
[4-propan-2-yl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methanamine
CID 82434459
N-[[4-(2-methylpropyl)-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 114368777
[2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol
CID 82434438
[2-(phenylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanol
CID 82434317
N-[[2-(ethylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]cyclopentanamine
CID 82434388
N-[[4-ethyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 82429206

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole?
The IUPAC name of 5-(bromomethyl)-2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole (CID 82434358) is 5-(bromomethyl)-2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 5-(bromomethyl)-2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole?
The canonical SMILES for 5-(bromomethyl)-2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole is CSCc1nc(C(C)C)c(CBr)s1.
What is the InChIKey of 5-(bromomethyl)-2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole?
The InChIKey is VSGGZEKEAFIRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNS2/c1-6(2)9-7(4-10)13-8(11-9)5-12-3/h6H,4-5H2,1-3H3.
What are the key properties of 5-(bromomethyl)-2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole?
5-(bromomethyl)-2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole has a molecular weight of 280.26 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 82434358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).