1-but-1-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium

C10H16NS+ — CID 172835345

IUPAC1-but-1-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium
SMILESCCC=C[s+]1c(C)nc(C)c1C
InChIInChI=1S/C10H16NS/c1-5-6-7-12-9(3)8(2)11-10(12)4/h6-7H,5H2,1-4H3/q+1
InChIKeyWBPPCIVJTAVTCP-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.64
Rot. Bonds2

About 1-but-1-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium

1-but-1-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium (PubChem CID 172835345) has the molecular formula C10H16NS+ and a molecular weight of 182.31 g/mol. Its IUPAC name is 1-but-1-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium.

Molecular Properties

Compound Name1-but-1-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium
PubChem CID172835345
Molecular FormulaC10H16NS+
Molecular Weight182.31 g/mol
Exact Mass182.10
IUPAC Name1-but-1-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium
SMILESCCC=C[s+]1c(C)nc(C)c1C
InChIInChI=1S/C10H16NS/c1-5-6-7-12-9(3)8(2)11-10(12)4/h6-7H,5H2,1-4H3/q+1
InChIKeyWBPPCIVJTAVTCP-UHFFFAOYSA-N
XLogP3.64
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-1-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium?
The IUPAC name of 1-but-1-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium (CID 172835345) is 1-but-1-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium.
What is the SMILES notation for 1-but-1-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium?
The canonical SMILES for 1-but-1-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium is CCC=C[s+]1c(C)nc(C)c1C.
What is the InChIKey of 1-but-1-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium?
The InChIKey is WBPPCIVJTAVTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16NS/c1-5-6-7-12-9(3)8(2)11-10(12)4/h6-7H,5H2,1-4H3/q+1.
What are the key properties of 1-but-1-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium?
1-but-1-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium has a molecular weight of 182.31 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium is sourced from PubChem (CID 172835345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).