4-propan-2-ylidenethietan-2-one

C6H8OS — CID 153316831

IUPAC4-propan-2-ylidenethietan-2-one
SMILESCC(C)=C1CC(=O)S1
InChIInChI=1S/C6H8OS/c1-4(2)5-3-6(7)8-5/h3H2,1-2H3
InChIKeyCJNOYSGFIUMDQL-UHFFFAOYSA-N
MW128.20 g/mol
LogP1.94
Rot. Bonds

About 4-propan-2-ylidenethietan-2-one

4-propan-2-ylidenethietan-2-one (PubChem CID 153316831) has the molecular formula C6H8OS and a molecular weight of 128.20 g/mol. Its IUPAC name is 4-propan-2-ylidenethietan-2-one.

Molecular Properties

Compound Name4-propan-2-ylidenethietan-2-one
PubChem CID153316831
Molecular FormulaC6H8OS
Molecular Weight128.20 g/mol
Exact Mass128.03
IUPAC Name4-propan-2-ylidenethietan-2-one
SMILESCC(C)=C1CC(=O)S1
InChIInChI=1S/C6H8OS/c1-4(2)5-3-6(7)8-5/h3H2,1-2H3
InChIKeyCJNOYSGFIUMDQL-UHFFFAOYSA-N
XLogP1.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.20
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-propan-2-ylidenecyclohexan-1-one
CID 130029806
2-propan-2-ylidenecyclohexane-1,3,5-trione
CID 89393505
3,4,5-tri(propan-2-ylidene)cyclohexan-1-one
CID 129040886
cyclopropanone;propan-2-one
CID 68522509
5-methyl-3H-1-benzothiophen-2-one
CID 12539107
2,2-dimethyl-1,3-dithiane-4,6-dione
CID 13000030
2-methyl-5-oxo-4-propan-2-ylidenecyclopentene-1-carboxamide
CID 12869552
5-acetyl-4,5,6,6a-tetrahydro-3aH-pentalene-1,3-dione
CID 159855060
2,4,6-tri(propan-2-ylidene)cyclohexane-1-carboxylic acid
CID 163206672
3H-dithiolo[3,4-b][1,4]dithiin-6-one
CID 164576899
5-acetyl-4-methylthiophen-3-one
CID 102013114
2,3-di(propan-2-ylidene)thiirane
CID 10866424

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylidenethietan-2-one?
The IUPAC name of 4-propan-2-ylidenethietan-2-one (CID 153316831) is 4-propan-2-ylidenethietan-2-one.
What is the SMILES notation for 4-propan-2-ylidenethietan-2-one?
The canonical SMILES for 4-propan-2-ylidenethietan-2-one is CC(C)=C1CC(=O)S1.
What is the InChIKey of 4-propan-2-ylidenethietan-2-one?
The InChIKey is CJNOYSGFIUMDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8OS/c1-4(2)5-3-6(7)8-5/h3H2,1-2H3.
What are the key properties of 4-propan-2-ylidenethietan-2-one?
4-propan-2-ylidenethietan-2-one has a molecular weight of 128.20 g/mol, XLogP of 1.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylidenethietan-2-one is sourced from PubChem (CID 153316831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).