2-(3,3-dimethylpenta-1,4-dien-2-yl)thiirane

C9H14S — CID 89210420

IUPAC2-(3,3-dimethylpenta-1,4-dien-2-yl)thiirane
SMILESC=CC(C)(C)C(=C)C1CS1
InChIInChI=1S/C9H14S/c1-5-9(3,4)7(2)8-6-10-8/h5,8H,1-2,6H2,3-4H3
InChIKeyZMQXWWNQUUMHEE-UHFFFAOYSA-N
MW154.28 g/mol
LogP2.87
Rot. Bonds3

About 2-(3,3-dimethylpenta-1,4-dien-2-yl)thiirane

2-(3,3-dimethylpenta-1,4-dien-2-yl)thiirane (PubChem CID 89210420) has the molecular formula C9H14S and a molecular weight of 154.28 g/mol. Its IUPAC name is 2-(3,3-dimethylpenta-1,4-dien-2-yl)thiirane.

Molecular Properties

Compound Name2-(3,3-dimethylpenta-1,4-dien-2-yl)thiirane
PubChem CID89210420
Molecular FormulaC9H14S
Molecular Weight154.28 g/mol
Exact Mass154.08
IUPAC Name2-(3,3-dimethylpenta-1,4-dien-2-yl)thiirane
SMILESC=CC(C)(C)C(=C)C1CS1
InChIInChI=1S/C9H14S/c1-5-9(3,4)7(2)8-6-10-8/h5,8H,1-2,6H2,3-4H3
InChIKeyZMQXWWNQUUMHEE-UHFFFAOYSA-N
XLogP2.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(3,3-dimethylpenta-1,4-dien-2-yl)thiirane?
The IUPAC name of 2-(3,3-dimethylpenta-1,4-dien-2-yl)thiirane (CID 89210420) is 2-(3,3-dimethylpenta-1,4-dien-2-yl)thiirane.
What is the SMILES notation for 2-(3,3-dimethylpenta-1,4-dien-2-yl)thiirane?
The canonical SMILES for 2-(3,3-dimethylpenta-1,4-dien-2-yl)thiirane is C=CC(C)(C)C(=C)C1CS1.
What is the InChIKey of 2-(3,3-dimethylpenta-1,4-dien-2-yl)thiirane?
The InChIKey is ZMQXWWNQUUMHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S/c1-5-9(3,4)7(2)8-6-10-8/h5,8H,1-2,6H2,3-4H3.
What are the key properties of 2-(3,3-dimethylpenta-1,4-dien-2-yl)thiirane?
2-(3,3-dimethylpenta-1,4-dien-2-yl)thiirane has a molecular weight of 154.28 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylpenta-1,4-dien-2-yl)thiirane is sourced from PubChem (CID 89210420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).