4-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]thiane 1-oxide

C12H17ClN4OS — CID 113480270

IUPAC4-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]thiane 1-oxide
SMILESCc1nn(C)c2c1nc(CCl)n2C1CCS(=O)CC1
InChIInChI=1S/C12H17ClN4OS/c1-8-11-12(16(2)15-8)17(10(7-13)14-11)9-3-5-19(18)6-4-9/h9H,3-7H2,1-2H3
InChIKeyXJFHAEXQHFEFAM-UHFFFAOYSA-N
MW300.82 g/mol
LogP1.90
Rot. Bonds2

About 4-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]thiane 1-oxide

4-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]thiane 1-oxide (PubChem CID 113480270) has the molecular formula C12H17ClN4OS and a molecular weight of 300.82 g/mol. Its IUPAC name is 4-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]thiane 1-oxide.

Molecular Properties

Compound Name4-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]thiane 1-oxide
PubChem CID113480270
Molecular FormulaC12H17ClN4OS
Molecular Weight300.82 g/mol
Exact Mass300.08
IUPAC Name4-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]thiane 1-oxide
SMILESCc1nn(C)c2c1nc(CCl)n2C1CCS(=O)CC1
InChIInChI=1S/C12H17ClN4OS/c1-8-11-12(16(2)15-8)17(10(7-13)14-11)9-3-5-19(18)6-4-9/h9H,3-7H2,1-2H3
InChIKeyXJFHAEXQHFEFAM-UHFFFAOYSA-N
XLogP1.90
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.82
LogP ≤ 51.90
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 4-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]thiane 1-oxide?
The IUPAC name of 4-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]thiane 1-oxide (CID 113480270) is 4-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]thiane 1-oxide.
What is the SMILES notation for 4-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]thiane 1-oxide?
The canonical SMILES for 4-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]thiane 1-oxide is Cc1nn(C)c2c1nc(CCl)n2C1CCS(=O)CC1.
What is the InChIKey of 4-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]thiane 1-oxide?
The InChIKey is XJFHAEXQHFEFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4OS/c1-8-11-12(16(2)15-8)17(10(7-13)14-11)9-3-5-19(18)6-4-9/h9H,3-7H2,1-2H3.
What are the key properties of 4-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]thiane 1-oxide?
4-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]thiane 1-oxide has a molecular weight of 300.82 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]thiane 1-oxide is sourced from PubChem (CID 113480270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).