3-butyl-4,5-dihydro-1,3-thiazol-3-ium iodide

C7H14INS — CID 70624169

IUPAC3-butyl-4,5-dihydro-1,3-thiazol-3-ium iodide
SMILESCCCC[N+]1=CSCC1.[I-]
InChIInChI=1S/C7H14NS.HI/c1-2-3-4-8-5-6-9-7-8;/h7H,2-6H2,1H3;1H/q+1;/p-1
InChIKeySOUWILWCDUUCEK-UHFFFAOYSA-M
MW271.17 g/mol
LogP-1.42
Rot. Bonds3

About 3-butyl-4,5-dihydro-1,3-thiazol-3-ium iodide

3-butyl-4,5-dihydro-1,3-thiazol-3-ium iodide (PubChem CID 70624169) has the molecular formula C7H14INS and a molecular weight of 271.17 g/mol. Its IUPAC name is 3-butyl-4,5-dihydro-1,3-thiazol-3-ium iodide.

Molecular Properties

Compound Name3-butyl-4,5-dihydro-1,3-thiazol-3-ium iodide
PubChem CID70624169
Molecular FormulaC7H14INS
Molecular Weight271.17 g/mol
Exact Mass270.99
IUPAC Name3-butyl-4,5-dihydro-1,3-thiazol-3-ium iodide
SMILESCCCC[N+]1=CSCC1.[I-]
InChIInChI=1S/C7H14NS.HI/c1-2-3-4-8-5-6-9-7-8;/h7H,2-6H2,1H3;1H/q+1;/p-1
InChIKeySOUWILWCDUUCEK-UHFFFAOYSA-M
XLogP-1.42
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.17
LogP ≤ 5-1.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4,5-dihydro-1,3-thiazol-3-ium iodide?
The IUPAC name of 3-butyl-4,5-dihydro-1,3-thiazol-3-ium iodide (CID 70624169) is 3-butyl-4,5-dihydro-1,3-thiazol-3-ium iodide.
What is the SMILES notation for 3-butyl-4,5-dihydro-1,3-thiazol-3-ium iodide?
The canonical SMILES for 3-butyl-4,5-dihydro-1,3-thiazol-3-ium iodide is CCCC[N+]1=CSCC1.[I-].
What is the InChIKey of 3-butyl-4,5-dihydro-1,3-thiazol-3-ium iodide?
The InChIKey is SOUWILWCDUUCEK-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14NS.HI/c1-2-3-4-8-5-6-9-7-8;/h7H,2-6H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-butyl-4,5-dihydro-1,3-thiazol-3-ium iodide?
3-butyl-4,5-dihydro-1,3-thiazol-3-ium iodide has a molecular weight of 271.17 g/mol, XLogP of -1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4,5-dihydro-1,3-thiazol-3-ium iodide is sourced from PubChem (CID 70624169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).