2,2-dimethyl-1-(thiiran-2-yl)but-3-en-1-one

C8H12OS — CID 89210510

IUPAC2,2-dimethyl-1-(thiiran-2-yl)but-3-en-1-one
SMILESC=CC(C)(C)C(=O)C1CS1
InChIInChI=1S/C8H12OS/c1-4-8(2,3)7(9)6-5-10-6/h4,6H,1,5H2,2-3H3
InChIKeyDWZWDDPERZJIAD-UHFFFAOYSA-N
MW156.25 g/mol
LogP1.88
Rot. Bonds3

About 2,2-dimethyl-1-(thiiran-2-yl)but-3-en-1-one

2,2-dimethyl-1-(thiiran-2-yl)but-3-en-1-one (PubChem CID 89210510) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is 2,2-dimethyl-1-(thiiran-2-yl)but-3-en-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(thiiran-2-yl)but-3-en-1-one
PubChem CID89210510
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC Name2,2-dimethyl-1-(thiiran-2-yl)but-3-en-1-one
SMILESC=CC(C)(C)C(=O)C1CS1
InChIInChI=1S/C8H12OS/c1-4-8(2,3)7(9)6-5-10-6/h4,6H,1,5H2,2-3H3
InChIKeyDWZWDDPERZJIAD-UHFFFAOYSA-N
XLogP1.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(thiiran-2-yl)but-3-en-1-one?
The IUPAC name of 2,2-dimethyl-1-(thiiran-2-yl)but-3-en-1-one (CID 89210510) is 2,2-dimethyl-1-(thiiran-2-yl)but-3-en-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(thiiran-2-yl)but-3-en-1-one?
The canonical SMILES for 2,2-dimethyl-1-(thiiran-2-yl)but-3-en-1-one is C=CC(C)(C)C(=O)C1CS1.
What is the InChIKey of 2,2-dimethyl-1-(thiiran-2-yl)but-3-en-1-one?
The InChIKey is DWZWDDPERZJIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12OS/c1-4-8(2,3)7(9)6-5-10-6/h4,6H,1,5H2,2-3H3.
What are the key properties of 2,2-dimethyl-1-(thiiran-2-yl)but-3-en-1-one?
2,2-dimethyl-1-(thiiran-2-yl)but-3-en-1-one has a molecular weight of 156.25 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(thiiran-2-yl)but-3-en-1-one is sourced from PubChem (CID 89210510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).