4-methyl-2-propan-2-ylthiolan-3-one

C8H14OS — CID 70105284

IUPAC4-methyl-2-propan-2-ylthiolan-3-one
SMILESCC1CSC(C(C)C)C1=O
InChIInChI=1S/C8H14OS/c1-5(2)8-7(9)6(3)4-10-8/h5-6,8H,4H2,1-3H3
InChIKeyHAEFVLWFQIWRCI-UHFFFAOYSA-N
MW158.27 g/mol
LogP1.96
Rot. Bonds1

About 4-methyl-2-propan-2-ylthiolan-3-one

4-methyl-2-propan-2-ylthiolan-3-one (PubChem CID 70105284) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 4-methyl-2-propan-2-ylthiolan-3-one.

Molecular Properties

Compound Name4-methyl-2-propan-2-ylthiolan-3-one
PubChem CID70105284
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name4-methyl-2-propan-2-ylthiolan-3-one
SMILESCC1CSC(C(C)C)C1=O
InChIInChI=1S/C8H14OS/c1-5(2)8-7(9)6(3)4-10-8/h5-6,8H,4H2,1-3H3
InChIKeyHAEFVLWFQIWRCI-UHFFFAOYSA-N
XLogP1.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,4S)-2-acetyl-4-methylthiolan-3-one
CID 98056298
(2S)-2-propan-2-ylthiolan-3-one
CID 22859542
(3R,5S)-3,5-dimethyldithian-4-one
CID 91750208
methyl (4Z)-4-hydroxyimino-5-propan-2-ylthiolane-3-carboxylate
CID 142039187
ethane;4-methyl-1,2-thiazolidin-3-one
CID 54492728
3,5-dimethyl-1-propan-2-ylpiperidin-4-one
CID 59563444
(2R)-2-methyl-3-propan-2-ylthietane
CID 118612980
2-propan-2-ylthiirane;hydrochloride
CID 175181688
2-methyl-5-propan-2-ylcyclohexane-1,4-dione
CID 71343306
2-methyl-5-propan-2-ylthiolan-3-one
CID 174421915
2-(hydroxymethyl)-6-methyl-4-propan-2-ylcyclohexan-1-one
CID 23443017
(3aS,6aR)-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 134331944

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-propan-2-ylthiolan-3-one?
The IUPAC name of 4-methyl-2-propan-2-ylthiolan-3-one (CID 70105284) is 4-methyl-2-propan-2-ylthiolan-3-one.
What is the SMILES notation for 4-methyl-2-propan-2-ylthiolan-3-one?
The canonical SMILES for 4-methyl-2-propan-2-ylthiolan-3-one is CC1CSC(C(C)C)C1=O.
What is the InChIKey of 4-methyl-2-propan-2-ylthiolan-3-one?
The InChIKey is HAEFVLWFQIWRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-5(2)8-7(9)6(3)4-10-8/h5-6,8H,4H2,1-3H3.
What are the key properties of 4-methyl-2-propan-2-ylthiolan-3-one?
4-methyl-2-propan-2-ylthiolan-3-one has a molecular weight of 158.27 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-propan-2-ylthiolan-3-one is sourced from PubChem (CID 70105284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).