1-(thiolan-3-yl)hex-5-en-1-one

C10H16OS — CID 105104192

IUPAC1-(thiolan-3-yl)hex-5-en-1-one
SMILESC=CCCCC(=O)C1CCSC1
InChIInChI=1S/C10H16OS/c1-2-3-4-5-10(11)9-6-7-12-8-9/h2,9H,1,3-8H2
InChIKeyISQPSFCCAWOSID-UHFFFAOYSA-N
MW184.30 g/mol
LogP2.66
Rot. Bonds5

About 1-(thiolan-3-yl)hex-5-en-1-one

1-(thiolan-3-yl)hex-5-en-1-one (PubChem CID 105104192) has the molecular formula C10H16OS and a molecular weight of 184.30 g/mol. Its IUPAC name is 1-(thiolan-3-yl)hex-5-en-1-one.

Molecular Properties

Compound Name1-(thiolan-3-yl)hex-5-en-1-one
PubChem CID105104192
Molecular FormulaC10H16OS
Molecular Weight184.30 g/mol
Exact Mass184.09
IUPAC Name1-(thiolan-3-yl)hex-5-en-1-one
SMILESC=CCCCC(=O)C1CCSC1
InChIInChI=1S/C10H16OS/c1-2-3-4-5-10(11)9-6-7-12-8-9/h2,9H,1,3-8H2
InChIKeyISQPSFCCAWOSID-UHFFFAOYSA-N
XLogP2.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.30
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-(thiolan-3-yl)propan-1-one
CID 82652170
1-(oxan-4-yl)hex-5-en-1-one
CID 65329267
1-(4-ethylcyclohexyl)hex-5-en-1-one
CID 65393301
1-(8-oxabicyclo[3.2.1]octan-3-yl)undec-10-en-1-one
CID 171941663
1-(oxolan-3-yl)oct-7-en-1-one
CID 107008260
1-(thiolan-2-yl)oct-7-en-1-one
CID 57023203
1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)dodec-11-en-1-one
CID 171948467
1-(9-azabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one
CID 171937877
1-piperidin-3-yloct-7-en-1-one
CID 107010785
1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)non-8-en-1-one
CID 171945402
2-(4-ethylphenyl)-1-(thiolan-3-yl)ethanone
CID 105081689
2-amino-4-oxo-4-(thiolan-3-yl)butanoic acid
CID 105455491

Frequently Asked Questions

What is the IUPAC name of 1-(thiolan-3-yl)hex-5-en-1-one?
The IUPAC name of 1-(thiolan-3-yl)hex-5-en-1-one (CID 105104192) is 1-(thiolan-3-yl)hex-5-en-1-one.
What is the SMILES notation for 1-(thiolan-3-yl)hex-5-en-1-one?
The canonical SMILES for 1-(thiolan-3-yl)hex-5-en-1-one is C=CCCCC(=O)C1CCSC1.
What is the InChIKey of 1-(thiolan-3-yl)hex-5-en-1-one?
The InChIKey is ISQPSFCCAWOSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16OS/c1-2-3-4-5-10(11)9-6-7-12-8-9/h2,9H,1,3-8H2.
What are the key properties of 1-(thiolan-3-yl)hex-5-en-1-one?
1-(thiolan-3-yl)hex-5-en-1-one has a molecular weight of 184.30 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiolan-3-yl)hex-5-en-1-one is sourced from PubChem (CID 105104192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).