3,4-dimethyl-2-prop-1-en-2-yl-2,5-dihydrothiophene 1-oxide

C9H14OS — CID 22943743

IUPAC3,4-dimethyl-2-prop-1-en-2-yl-2,5-dihydrothiophene 1-oxide
SMILESC=C(C)C1C(C)=C(C)CS1=O
InChIInChI=1S/C9H14OS/c1-6(2)9-8(4)7(3)5-11(9)10/h9H,1,5H2,2-4H3
InChIKeyXIEFCBSRPCTZQZ-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.03
Rot. Bonds1

About 3,4-dimethyl-2-prop-1-en-2-yl-2,5-dihydrothiophene 1-oxide

3,4-dimethyl-2-prop-1-en-2-yl-2,5-dihydrothiophene 1-oxide (PubChem CID 22943743) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 3,4-dimethyl-2-prop-1-en-2-yl-2,5-dihydrothiophene 1-oxide.

Molecular Properties

Compound Name3,4-dimethyl-2-prop-1-en-2-yl-2,5-dihydrothiophene 1-oxide
PubChem CID22943743
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name3,4-dimethyl-2-prop-1-en-2-yl-2,5-dihydrothiophene 1-oxide
SMILESC=C(C)C1C(C)=C(C)CS1=O
InChIInChI=1S/C9H14OS/c1-6(2)9-8(4)7(3)5-11(9)10/h9H,1,5H2,2-4H3
InChIKeyXIEFCBSRPCTZQZ-UHFFFAOYSA-N
XLogP2.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,4-dimethyl-2-prop-1-en-2-yl-2,5-dihydrothiophene 1-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2-prop-1-en-2-yl-2,5-dihydrothiophene 1-oxide?
The IUPAC name of 3,4-dimethyl-2-prop-1-en-2-yl-2,5-dihydrothiophene 1-oxide (CID 22943743) is 3,4-dimethyl-2-prop-1-en-2-yl-2,5-dihydrothiophene 1-oxide.
What is the SMILES notation for 3,4-dimethyl-2-prop-1-en-2-yl-2,5-dihydrothiophene 1-oxide?
The canonical SMILES for 3,4-dimethyl-2-prop-1-en-2-yl-2,5-dihydrothiophene 1-oxide is C=C(C)C1C(C)=C(C)CS1=O.
What is the InChIKey of 3,4-dimethyl-2-prop-1-en-2-yl-2,5-dihydrothiophene 1-oxide?
The InChIKey is XIEFCBSRPCTZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c1-6(2)9-8(4)7(3)5-11(9)10/h9H,1,5H2,2-4H3.
What are the key properties of 3,4-dimethyl-2-prop-1-en-2-yl-2,5-dihydrothiophene 1-oxide?
3,4-dimethyl-2-prop-1-en-2-yl-2,5-dihydrothiophene 1-oxide has a molecular weight of 170.28 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-prop-1-en-2-yl-2,5-dihydrothiophene 1-oxide is sourced from PubChem (CID 22943743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).