4-methyl-2-prop-2-ynylsulfanyl-1,3-oxazole

C7H7NOS — CID 86212855

IUPAC4-methyl-2-prop-2-ynylsulfanyl-1,3-oxazole
SMILESC#CCSc1nc(C)co1
InChIInChI=1S/C7H7NOS/c1-3-4-10-7-8-6(2)5-9-7/h1,5H,4H2,2H3
InChIKeyKADFAFRQJYHCDK-UHFFFAOYSA-N
MW153.21 g/mol
LogP1.71
Rot. Bonds2

About 4-methyl-2-prop-2-ynylsulfanyl-1,3-oxazole

4-methyl-2-prop-2-ynylsulfanyl-1,3-oxazole (PubChem CID 86212855) has the molecular formula C7H7NOS and a molecular weight of 153.21 g/mol. Its IUPAC name is 4-methyl-2-prop-2-ynylsulfanyl-1,3-oxazole.

Molecular Properties

Compound Name4-methyl-2-prop-2-ynylsulfanyl-1,3-oxazole
PubChem CID86212855
Molecular FormulaC7H7NOS
Molecular Weight153.21 g/mol
Exact Mass153.02
IUPAC Name4-methyl-2-prop-2-ynylsulfanyl-1,3-oxazole
SMILESC#CCSc1nc(C)co1
InChIInChI=1S/C7H7NOS/c1-3-4-10-7-8-6(2)5-9-7/h1,5H,4H2,2H3
InChIKeyKADFAFRQJYHCDK-UHFFFAOYSA-N
XLogP1.71
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.21
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-methyl-2-prop-2-ynylsulfanyl-1,3-oxazole?
The IUPAC name of 4-methyl-2-prop-2-ynylsulfanyl-1,3-oxazole (CID 86212855) is 4-methyl-2-prop-2-ynylsulfanyl-1,3-oxazole.
What is the SMILES notation for 4-methyl-2-prop-2-ynylsulfanyl-1,3-oxazole?
The canonical SMILES for 4-methyl-2-prop-2-ynylsulfanyl-1,3-oxazole is C#CCSc1nc(C)co1.
What is the InChIKey of 4-methyl-2-prop-2-ynylsulfanyl-1,3-oxazole?
The InChIKey is KADFAFRQJYHCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NOS/c1-3-4-10-7-8-6(2)5-9-7/h1,5H,4H2,2H3.
What are the key properties of 4-methyl-2-prop-2-ynylsulfanyl-1,3-oxazole?
4-methyl-2-prop-2-ynylsulfanyl-1,3-oxazole has a molecular weight of 153.21 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-prop-2-ynylsulfanyl-1,3-oxazole is sourced from PubChem (CID 86212855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).