5-methyl-2-(prop-2-ynylsulfanylmethyl)-1,3-thiazole

C8H9NS2 — CID 130709657

IUPAC5-methyl-2-(prop-2-ynylsulfanylmethyl)-1,3-thiazole
SMILESC#CCSCc1ncc(C)s1
InChIInChI=1S/C8H9NS2/c1-3-4-10-6-8-9-5-7(2)11-8/h1,5H,4,6H2,2H3
InChIKeyQWJMODWIERJZMX-UHFFFAOYSA-N
MW183.30 g/mol
LogP2.32
Rot. Bonds3

About 5-methyl-2-(prop-2-ynylsulfanylmethyl)-1,3-thiazole

5-methyl-2-(prop-2-ynylsulfanylmethyl)-1,3-thiazole (PubChem CID 130709657) has the molecular formula C8H9NS2 and a molecular weight of 183.30 g/mol. Its IUPAC name is 5-methyl-2-(prop-2-ynylsulfanylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name5-methyl-2-(prop-2-ynylsulfanylmethyl)-1,3-thiazole
PubChem CID130709657
Molecular FormulaC8H9NS2
Molecular Weight183.30 g/mol
Exact Mass183.02
IUPAC Name5-methyl-2-(prop-2-ynylsulfanylmethyl)-1,3-thiazole
SMILESC#CCSCc1ncc(C)s1
InChIInChI=1S/C8H9NS2/c1-3-4-10-6-8-9-5-7(2)11-8/h1,5H,4,6H2,2H3
InChIKeyQWJMODWIERJZMX-UHFFFAOYSA-N
XLogP2.32
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.30
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(prop-2-ynylsulfanylmethyl)-1,3-thiazole?
The IUPAC name of 5-methyl-2-(prop-2-ynylsulfanylmethyl)-1,3-thiazole (CID 130709657) is 5-methyl-2-(prop-2-ynylsulfanylmethyl)-1,3-thiazole.
What is the SMILES notation for 5-methyl-2-(prop-2-ynylsulfanylmethyl)-1,3-thiazole?
The canonical SMILES for 5-methyl-2-(prop-2-ynylsulfanylmethyl)-1,3-thiazole is C#CCSCc1ncc(C)s1.
What is the InChIKey of 5-methyl-2-(prop-2-ynylsulfanylmethyl)-1,3-thiazole?
The InChIKey is QWJMODWIERJZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NS2/c1-3-4-10-6-8-9-5-7(2)11-8/h1,5H,4,6H2,2H3.
What are the key properties of 5-methyl-2-(prop-2-ynylsulfanylmethyl)-1,3-thiazole?
5-methyl-2-(prop-2-ynylsulfanylmethyl)-1,3-thiazole has a molecular weight of 183.30 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(prop-2-ynylsulfanylmethyl)-1,3-thiazole is sourced from PubChem (CID 130709657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).