1-(3,4-dihydro-2H-thiopyran-6-yl)but-3-en-1-one

C9H12OS — CID 101472975

IUPAC1-(3,4-dihydro-2H-thiopyran-6-yl)but-3-en-1-one
SMILESC=CCC(=O)C1=CCCCS1
InChIInChI=1S/C9H12OS/c1-2-5-8(10)9-6-3-4-7-11-9/h2,6H,1,3-5,7H2
InChIKeyQUSNONRKIMJZRA-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.54
Rot. Bonds3

About 1-(3,4-dihydro-2H-thiopyran-6-yl)but-3-en-1-one

1-(3,4-dihydro-2H-thiopyran-6-yl)but-3-en-1-one (PubChem CID 101472975) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-thiopyran-6-yl)but-3-en-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-thiopyran-6-yl)but-3-en-1-one
PubChem CID101472975
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name1-(3,4-dihydro-2H-thiopyran-6-yl)but-3-en-1-one
SMILESC=CCC(=O)C1=CCCCS1
InChIInChI=1S/C9H12OS/c1-2-5-8(10)9-6-3-4-7-11-9/h2,6H,1,3-5,7H2
InChIKeyQUSNONRKIMJZRA-UHFFFAOYSA-N
XLogP2.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-thiopyran-6-yl)but-3-en-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-thiopyran-6-yl)but-3-en-1-one (CID 101472975) is 1-(3,4-dihydro-2H-thiopyran-6-yl)but-3-en-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-thiopyran-6-yl)but-3-en-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-thiopyran-6-yl)but-3-en-1-one is C=CCC(=O)C1=CCCCS1.
What is the InChIKey of 1-(3,4-dihydro-2H-thiopyran-6-yl)but-3-en-1-one?
The InChIKey is QUSNONRKIMJZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-2-5-8(10)9-6-3-4-7-11-9/h2,6H,1,3-5,7H2.
What are the key properties of 1-(3,4-dihydro-2H-thiopyran-6-yl)but-3-en-1-one?
1-(3,4-dihydro-2H-thiopyran-6-yl)but-3-en-1-one has a molecular weight of 168.26 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-thiopyran-6-yl)but-3-en-1-one is sourced from PubChem (CID 101472975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).