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

C8H16NS+ — CID 86048817

IUPAC3-butyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium
SMILESCCCC[N+]1=CSCC1C
InChIInChI=1S/C8H16NS/c1-3-4-5-9-7-10-6-8(9)2/h7-8H,3-6H2,1-2H3/q+1
InChIKeyKRPZELQHCMNTHQ-UHFFFAOYSA-N
MW158.29 g/mol
LogP1.96
Rot. Bonds3

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

3-butyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium (PubChem CID 86048817) has the molecular formula C8H16NS+ and a molecular weight of 158.29 g/mol. Its IUPAC name is 3-butyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-butyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium
PubChem CID86048817
Molecular FormulaC8H16NS+
Molecular Weight158.29 g/mol
Exact Mass158.10
IUPAC Name3-butyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium
SMILESCCCC[N+]1=CSCC1C
InChIInChI=1S/C8H16NS/c1-3-4-5-9-7-10-6-8(9)2/h7-8H,3-6H2,1-2H3/q+1
InChIKeyKRPZELQHCMNTHQ-UHFFFAOYSA-N
XLogP1.96
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.29
LogP ≤ 51.96
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-methyl-4,5-dihydro-1,3-thiazol-3-ium?
The IUPAC name of 3-butyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium (CID 86048817) is 3-butyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium.
What is the SMILES notation for 3-butyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium?
The canonical SMILES for 3-butyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium is CCCC[N+]1=CSCC1C.
What is the InChIKey of 3-butyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium?
The InChIKey is KRPZELQHCMNTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NS/c1-3-4-5-9-7-10-6-8(9)2/h7-8H,3-6H2,1-2H3/q+1.
What are the key properties of 3-butyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium?
3-butyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium has a molecular weight of 158.29 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium is sourced from PubChem (CID 86048817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).