5-[4-(chloromethyl)-1,3-dioxolan-2-yl]-3-methoxy-1,2-thiazole

C8H10ClNO3S — CID 131219533

IUPAC5-[4-(chloromethyl)-1,3-dioxolan-2-yl]-3-methoxy-1,2-thiazole
SMILESCOc1cc(C2OCC(CCl)O2)sn1
InChIInChI=1S/C8H10ClNO3S/c1-11-7-2-6(14-10-7)8-12-4-5(3-9)13-8/h2,5,8H,3-4H2,1H3
InChIKeyVFUNUCKRYQSSTE-UHFFFAOYSA-N
MW235.69 g/mol
LogP1.80
Rot. Bonds3

About 5-[4-(chloromethyl)-1,3-dioxolan-2-yl]-3-methoxy-1,2-thiazole

5-[4-(chloromethyl)-1,3-dioxolan-2-yl]-3-methoxy-1,2-thiazole (PubChem CID 131219533) has the molecular formula C8H10ClNO3S and a molecular weight of 235.69 g/mol. Its IUPAC name is 5-[4-(chloromethyl)-1,3-dioxolan-2-yl]-3-methoxy-1,2-thiazole.

Molecular Properties

Compound Name5-[4-(chloromethyl)-1,3-dioxolan-2-yl]-3-methoxy-1,2-thiazole
PubChem CID131219533
Molecular FormulaC8H10ClNO3S
Molecular Weight235.69 g/mol
Exact Mass235.01
IUPAC Name5-[4-(chloromethyl)-1,3-dioxolan-2-yl]-3-methoxy-1,2-thiazole
SMILESCOc1cc(C2OCC(CCl)O2)sn1
InChIInChI=1S/C8H10ClNO3S/c1-11-7-2-6(14-10-7)8-12-4-5(3-9)13-8/h2,5,8H,3-4H2,1H3
InChIKeyVFUNUCKRYQSSTE-UHFFFAOYSA-N
XLogP1.80
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.69
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-(chloromethyl)-1,3-dioxolan-2-yl]-3-methoxy-1,2-thiazole?
The IUPAC name of 5-[4-(chloromethyl)-1,3-dioxolan-2-yl]-3-methoxy-1,2-thiazole (CID 131219533) is 5-[4-(chloromethyl)-1,3-dioxolan-2-yl]-3-methoxy-1,2-thiazole.
What is the SMILES notation for 5-[4-(chloromethyl)-1,3-dioxolan-2-yl]-3-methoxy-1,2-thiazole?
The canonical SMILES for 5-[4-(chloromethyl)-1,3-dioxolan-2-yl]-3-methoxy-1,2-thiazole is COc1cc(C2OCC(CCl)O2)sn1.
What is the InChIKey of 5-[4-(chloromethyl)-1,3-dioxolan-2-yl]-3-methoxy-1,2-thiazole?
The InChIKey is VFUNUCKRYQSSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO3S/c1-11-7-2-6(14-10-7)8-12-4-5(3-9)13-8/h2,5,8H,3-4H2,1H3.
What are the key properties of 5-[4-(chloromethyl)-1,3-dioxolan-2-yl]-3-methoxy-1,2-thiazole?
5-[4-(chloromethyl)-1,3-dioxolan-2-yl]-3-methoxy-1,2-thiazole has a molecular weight of 235.69 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(chloromethyl)-1,3-dioxolan-2-yl]-3-methoxy-1,2-thiazole is sourced from PubChem (CID 131219533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).