2-iodo-3-methyl-4-propan-2-yl-2H-1,3-thiazole

C7H12INS — CID 146618341

IUPAC2-iodo-3-methyl-4-propan-2-yl-2H-1,3-thiazole
SMILESCC(C)C1=CSC(I)N1C
InChIInChI=1S/C7H12INS/c1-5(2)6-4-10-7(8)9(6)3/h4-5,7H,1-3H3
InChIKeyZRPZREGJAYTNBQ-UHFFFAOYSA-N
MW269.15 g/mol
LogP2.88
Rot. Bonds1

About 2-iodo-3-methyl-4-propan-2-yl-2H-1,3-thiazole

2-iodo-3-methyl-4-propan-2-yl-2H-1,3-thiazole (PubChem CID 146618341) has the molecular formula C7H12INS and a molecular weight of 269.15 g/mol. Its IUPAC name is 2-iodo-3-methyl-4-propan-2-yl-2H-1,3-thiazole.

Molecular Properties

Compound Name2-iodo-3-methyl-4-propan-2-yl-2H-1,3-thiazole
PubChem CID146618341
Molecular FormulaC7H12INS
Molecular Weight269.15 g/mol
Exact Mass268.97
IUPAC Name2-iodo-3-methyl-4-propan-2-yl-2H-1,3-thiazole
SMILESCC(C)C1=CSC(I)N1C
InChIInChI=1S/C7H12INS/c1-5(2)6-4-10-7(8)9(6)3/h4-5,7H,1-3H3
InChIKeyZRPZREGJAYTNBQ-UHFFFAOYSA-N
XLogP2.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.15
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-3-methyl-4-propan-2-yl-2H-1,3-thiazole?
The IUPAC name of 2-iodo-3-methyl-4-propan-2-yl-2H-1,3-thiazole (CID 146618341) is 2-iodo-3-methyl-4-propan-2-yl-2H-1,3-thiazole.
What is the SMILES notation for 2-iodo-3-methyl-4-propan-2-yl-2H-1,3-thiazole?
The canonical SMILES for 2-iodo-3-methyl-4-propan-2-yl-2H-1,3-thiazole is CC(C)C1=CSC(I)N1C.
What is the InChIKey of 2-iodo-3-methyl-4-propan-2-yl-2H-1,3-thiazole?
The InChIKey is ZRPZREGJAYTNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12INS/c1-5(2)6-4-10-7(8)9(6)3/h4-5,7H,1-3H3.
What are the key properties of 2-iodo-3-methyl-4-propan-2-yl-2H-1,3-thiazole?
2-iodo-3-methyl-4-propan-2-yl-2H-1,3-thiazole has a molecular weight of 269.15 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-3-methyl-4-propan-2-yl-2H-1,3-thiazole is sourced from PubChem (CID 146618341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).