3-methyl-5-prop-1-ynyl-1,2-thiazole

C7H7NS — CID 54346384

IUPAC3-methyl-5-prop-1-ynyl-1,2-thiazole
SMILESCC#Cc1cc(C)ns1
InChIInChI=1S/C7H7NS/c1-3-4-7-5-6(2)8-9-7/h5H,1-2H3
InChIKeyIERBCOOBPTZNQH-UHFFFAOYSA-N
MW137.21 g/mol
LogP1.82
Rot. Bonds

About 3-methyl-5-prop-1-ynyl-1,2-thiazole

3-methyl-5-prop-1-ynyl-1,2-thiazole (PubChem CID 54346384) has the molecular formula C7H7NS and a molecular weight of 137.21 g/mol. Its IUPAC name is 3-methyl-5-prop-1-ynyl-1,2-thiazole.

Molecular Properties

Compound Name3-methyl-5-prop-1-ynyl-1,2-thiazole
PubChem CID54346384
Molecular FormulaC7H7NS
Molecular Weight137.21 g/mol
Exact Mass137.03
IUPAC Name3-methyl-5-prop-1-ynyl-1,2-thiazole
SMILESCC#Cc1cc(C)ns1
InChIInChI=1S/C7H7NS/c1-3-4-7-5-6(2)8-9-7/h5H,1-2H3
InChIKeyIERBCOOBPTZNQH-UHFFFAOYSA-N
XLogP1.82
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.21
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-prop-1-ynyl-1,2-thiazole?
The IUPAC name of 3-methyl-5-prop-1-ynyl-1,2-thiazole (CID 54346384) is 3-methyl-5-prop-1-ynyl-1,2-thiazole.
What is the SMILES notation for 3-methyl-5-prop-1-ynyl-1,2-thiazole?
The canonical SMILES for 3-methyl-5-prop-1-ynyl-1,2-thiazole is CC#Cc1cc(C)ns1.
What is the InChIKey of 3-methyl-5-prop-1-ynyl-1,2-thiazole?
The InChIKey is IERBCOOBPTZNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NS/c1-3-4-7-5-6(2)8-9-7/h5H,1-2H3.
What are the key properties of 3-methyl-5-prop-1-ynyl-1,2-thiazole?
3-methyl-5-prop-1-ynyl-1,2-thiazole has a molecular weight of 137.21 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-prop-1-ynyl-1,2-thiazole is sourced from PubChem (CID 54346384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).