4-(chloromethyl)-2-(2-methoxypropan-2-yl)-1,3-thiazole

C8H12ClNOS — CID 79203137

IUPAC4-(chloromethyl)-2-(2-methoxypropan-2-yl)-1,3-thiazole
SMILESCOC(C)(C)c1nc(CCl)cs1
InChIInChI=1S/C8H12ClNOS/c1-8(2,11-3)7-10-6(4-9)5-12-7/h5H,4H2,1-3H3
InChIKeyJQRCTAVCRCUWOZ-UHFFFAOYSA-N
MW205.71 g/mol
LogP2.76
Rot. Bonds3

About 4-(chloromethyl)-2-(2-methoxypropan-2-yl)-1,3-thiazole

4-(chloromethyl)-2-(2-methoxypropan-2-yl)-1,3-thiazole (PubChem CID 79203137) has the molecular formula C8H12ClNOS and a molecular weight of 205.71 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(2-methoxypropan-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-(2-methoxypropan-2-yl)-1,3-thiazole
PubChem CID79203137
Molecular FormulaC8H12ClNOS
Molecular Weight205.71 g/mol
Exact Mass205.03
IUPAC Name4-(chloromethyl)-2-(2-methoxypropan-2-yl)-1,3-thiazole
SMILESCOC(C)(C)c1nc(CCl)cs1
InChIInChI=1S/C8H12ClNOS/c1-8(2,11-3)7-10-6(4-9)5-12-7/h5H,4H2,1-3H3
InChIKeyJQRCTAVCRCUWOZ-UHFFFAOYSA-N
XLogP2.76
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.71
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(chloromethyl)-2-(2-methoxypropan-2-yl)-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-(2-methoxypropan-2-yl)-1,3-thiazole (CID 79203137) is 4-(chloromethyl)-2-(2-methoxypropan-2-yl)-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-(2-methoxypropan-2-yl)-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-(2-methoxypropan-2-yl)-1,3-thiazole is COC(C)(C)c1nc(CCl)cs1.
What is the InChIKey of 4-(chloromethyl)-2-(2-methoxypropan-2-yl)-1,3-thiazole?
The InChIKey is JQRCTAVCRCUWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNOS/c1-8(2,11-3)7-10-6(4-9)5-12-7/h5H,4H2,1-3H3.
What are the key properties of 4-(chloromethyl)-2-(2-methoxypropan-2-yl)-1,3-thiazole?
4-(chloromethyl)-2-(2-methoxypropan-2-yl)-1,3-thiazole has a molecular weight of 205.71 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(2-methoxypropan-2-yl)-1,3-thiazole is sourced from PubChem (CID 79203137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).