1-(3-acetylthiolan-3-yl)-3-methylpentan-2-one

C12H20O2S — CID 143853770

IUPAC1-(3-acetylthiolan-3-yl)-3-methylpentan-2-one
SMILESCCC(C)C(=O)CC1(C(C)=O)CCSC1
InChIInChI=1S/C12H20O2S/c1-4-9(2)11(14)7-12(10(3)13)5-6-15-8-12/h9H,4-8H2,1-3H3
InChIKeyILSSVBGONLFFHQ-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.70
Rot. Bonds5

About 1-(3-acetylthiolan-3-yl)-3-methylpentan-2-one

1-(3-acetylthiolan-3-yl)-3-methylpentan-2-one (PubChem CID 143853770) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 1-(3-acetylthiolan-3-yl)-3-methylpentan-2-one.

Molecular Properties

Compound Name1-(3-acetylthiolan-3-yl)-3-methylpentan-2-one
PubChem CID143853770
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name1-(3-acetylthiolan-3-yl)-3-methylpentan-2-one
SMILESCCC(C)C(=O)CC1(C(C)=O)CCSC1
InChIInChI=1S/C12H20O2S/c1-4-9(2)11(14)7-12(10(3)13)5-6-15-8-12/h9H,4-8H2,1-3H3
InChIKeyILSSVBGONLFFHQ-UHFFFAOYSA-N
XLogP2.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3-acetylthiolan-3-yl)-3-methylpentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-hydroxypropyl)thiolane-3-carboxylic acid
CID 115018284
methyl (3S)-3-[[(2S)-2-methylbutanoyl]amino]thiolane-3-carboxylate
CID 97246767
2-(3-butan-2-ylthiolan-3-yl)acetic acid
CID 83819549
3-butan-2-ylsulfanylthiolane-3-carboxylic acid
CID 82238790
(5S)-5-methylheptane-2,4-dione
CID 59270261
1,2-dihydroxy-5-methylheptan-4-one
CID 168860492
(5S)-1,2-dihydroxy-5-methylheptan-4-one
CID 168860493
3-[butan-2-yl(ethyl)amino]thiolane-3-carboxylic acid
CID 114993416
methyl 3-(butan-2-ylamino)thiolane-3-carboxylate
CID 61023768
5-methyl-4-oxoheptanoic acid
CID 21365481
2-(3-aminothiolan-3-yl)acetamide
CID 83682209
9-methylundecane-2,8-dione
CID 178033213

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylthiolan-3-yl)-3-methylpentan-2-one?
The IUPAC name of 1-(3-acetylthiolan-3-yl)-3-methylpentan-2-one (CID 143853770) is 1-(3-acetylthiolan-3-yl)-3-methylpentan-2-one.
What is the SMILES notation for 1-(3-acetylthiolan-3-yl)-3-methylpentan-2-one?
The canonical SMILES for 1-(3-acetylthiolan-3-yl)-3-methylpentan-2-one is CCC(C)C(=O)CC1(C(C)=O)CCSC1.
What is the InChIKey of 1-(3-acetylthiolan-3-yl)-3-methylpentan-2-one?
The InChIKey is ILSSVBGONLFFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-4-9(2)11(14)7-12(10(3)13)5-6-15-8-12/h9H,4-8H2,1-3H3.
What are the key properties of 1-(3-acetylthiolan-3-yl)-3-methylpentan-2-one?
1-(3-acetylthiolan-3-yl)-3-methylpentan-2-one has a molecular weight of 228.36 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylthiolan-3-yl)-3-methylpentan-2-one is sourced from PubChem (CID 143853770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).