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

C7H14NS+ — CID 57088448

IUPAC3-butyl-4,5-dihydro-1,3-thiazol-3-ium
SMILESCCCC[N+]1=CSCC1
InChIInChI=1S/C7H14NS/c1-2-3-4-8-5-6-9-7-8/h7H,2-6H2,1H3/q+1
InChIKeyUPNWQRPJYAKRKA-UHFFFAOYSA-N
MW144.26 g/mol
LogP1.57
Rot. Bonds3

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

3-butyl-4,5-dihydro-1,3-thiazol-3-ium (PubChem CID 57088448) has the molecular formula C7H14NS+ and a molecular weight of 144.26 g/mol. Its IUPAC name is 3-butyl-4,5-dihydro-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-butyl-4,5-dihydro-1,3-thiazol-3-ium
PubChem CID57088448
Molecular FormulaC7H14NS+
Molecular Weight144.26 g/mol
Exact Mass144.08
IUPAC Name3-butyl-4,5-dihydro-1,3-thiazol-3-ium
SMILESCCCC[N+]1=CSCC1
InChIInChI=1S/C7H14NS/c1-2-3-4-8-5-6-9-7-8/h7H,2-6H2,1H3/q+1
InChIKeyUPNWQRPJYAKRKA-UHFFFAOYSA-N
XLogP1.57
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.26
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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?
The IUPAC name of 3-butyl-4,5-dihydro-1,3-thiazol-3-ium (CID 57088448) is 3-butyl-4,5-dihydro-1,3-thiazol-3-ium.
What is the SMILES notation for 3-butyl-4,5-dihydro-1,3-thiazol-3-ium?
The canonical SMILES for 3-butyl-4,5-dihydro-1,3-thiazol-3-ium is CCCC[N+]1=CSCC1.
What is the InChIKey of 3-butyl-4,5-dihydro-1,3-thiazol-3-ium?
The InChIKey is UPNWQRPJYAKRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14NS/c1-2-3-4-8-5-6-9-7-8/h7H,2-6H2,1H3/q+1.
What are the key properties of 3-butyl-4,5-dihydro-1,3-thiazol-3-ium?
3-butyl-4,5-dihydro-1,3-thiazol-3-ium has a molecular weight of 144.26 g/mol, XLogP of 1.57, 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 is sourced from PubChem (CID 57088448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).