4-(thiolane-3-carbonyl)cyclohexa-2,5-dien-1-one

C11H12O2S — CID 155223497

IUPAC4-(thiolane-3-carbonyl)cyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(C(=O)C2CCSC2)C=C1
InChIInChI=1S/C11H12O2S/c12-10-3-1-8(2-4-10)11(13)9-5-6-14-7-9/h1-4,8-9H,5-7H2
InChIKeyBDAGGDLOKYNXJT-UHFFFAOYSA-N
MW208.28 g/mol
LogP1.62
Rot. Bonds2

About 4-(thiolane-3-carbonyl)cyclohexa-2,5-dien-1-one

4-(thiolane-3-carbonyl)cyclohexa-2,5-dien-1-one (PubChem CID 155223497) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 4-(thiolane-3-carbonyl)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-(thiolane-3-carbonyl)cyclohexa-2,5-dien-1-one
PubChem CID155223497
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name4-(thiolane-3-carbonyl)cyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(C(=O)C2CCSC2)C=C1
InChIInChI=1S/C11H12O2S/c12-10-3-1-8(2-4-10)11(13)9-5-6-14-7-9/h1-4,8-9H,5-7H2
InChIKeyBDAGGDLOKYNXJT-UHFFFAOYSA-N
XLogP1.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(thiolane-3-carbonyl)cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-(thiolane-3-carbonyl)cyclohexa-2,5-dien-1-one (CID 155223497) is 4-(thiolane-3-carbonyl)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-(thiolane-3-carbonyl)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-(thiolane-3-carbonyl)cyclohexa-2,5-dien-1-one is O=C1C=CC(C(=O)C2CCSC2)C=C1.
What is the InChIKey of 4-(thiolane-3-carbonyl)cyclohexa-2,5-dien-1-one?
The InChIKey is BDAGGDLOKYNXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c12-10-3-1-8(2-4-10)11(13)9-5-6-14-7-9/h1-4,8-9H,5-7H2.
What are the key properties of 4-(thiolane-3-carbonyl)cyclohexa-2,5-dien-1-one?
4-(thiolane-3-carbonyl)cyclohexa-2,5-dien-1-one has a molecular weight of 208.28 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thiolane-3-carbonyl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 155223497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).