3-(2,2-dimethylcyclopropyl)-5-methylthiolane-2,4-dione

C10H14O2S — CID 174957635

IUPAC3-(2,2-dimethylcyclopropyl)-5-methylthiolane-2,4-dione
SMILESCC1SC(=O)C(C2CC2(C)C)C1=O
InChIInChI=1S/C10H14O2S/c1-5-8(11)7(9(12)13-5)6-4-10(6,2)3/h5-7H,4H2,1-3H3
InChIKeyAIQJSDFKKNGUSI-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.88
Rot. Bonds1

About 3-(2,2-dimethylcyclopropyl)-5-methylthiolane-2,4-dione

3-(2,2-dimethylcyclopropyl)-5-methylthiolane-2,4-dione (PubChem CID 174957635) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-(2,2-dimethylcyclopropyl)-5-methylthiolane-2,4-dione.

Molecular Properties

Compound Name3-(2,2-dimethylcyclopropyl)-5-methylthiolane-2,4-dione
PubChem CID174957635
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name3-(2,2-dimethylcyclopropyl)-5-methylthiolane-2,4-dione
SMILESCC1SC(=O)C(C2CC2(C)C)C1=O
InChIInChI=1S/C10H14O2S/c1-5-8(11)7(9(12)13-5)6-4-10(6,2)3/h5-7H,4H2,1-3H3
InChIKeyAIQJSDFKKNGUSI-UHFFFAOYSA-N
XLogP1.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(1S,3S,6R)-3,7,7-trimethylbicyclo[4.2.0]octan-2-one
CID 131057170
2,5,5-trimethylthiolan-3-one
CID 58288946
4-methylthietane-2,3-dione
CID 18989872
(2S)-1,1,2-trimethylcyclopropane
CID 25022262
cis-(2R,6S)-4-hydroxy-2,4,6-trimethylcyclohexan-1-one
CID 91620799
(1R,3R,4R,6S)-5,5,6-trimethyl-3-[(1R,2R,4R,5R)-5,6,6-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 50903533
(1R,4R)-8,8-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 10678411
(5S)-5-methyl-1,3-dithiolane-2,4-dione
CID 102471952
1,2,4,4,6,7,7-heptamethylbicyclo[3.2.1]octane
CID 123829130
trans-(2S,6S)-2,6-dichloro-4,4-dimethylcyclohexan-1-one
CID 130863746
2,7,9,14-tetrabromo-3,3,6,6,10,10,13,13-octamethylcyclotetradecane-1,8-dione
CID 102211526
(3S)-1,1,2,3,5,5-hexamethylcyclohexane
CID 164756957

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylcyclopropyl)-5-methylthiolane-2,4-dione?
The IUPAC name of 3-(2,2-dimethylcyclopropyl)-5-methylthiolane-2,4-dione (CID 174957635) is 3-(2,2-dimethylcyclopropyl)-5-methylthiolane-2,4-dione.
What is the SMILES notation for 3-(2,2-dimethylcyclopropyl)-5-methylthiolane-2,4-dione?
The canonical SMILES for 3-(2,2-dimethylcyclopropyl)-5-methylthiolane-2,4-dione is CC1SC(=O)C(C2CC2(C)C)C1=O.
What is the InChIKey of 3-(2,2-dimethylcyclopropyl)-5-methylthiolane-2,4-dione?
The InChIKey is AIQJSDFKKNGUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-5-8(11)7(9(12)13-5)6-4-10(6,2)3/h5-7H,4H2,1-3H3.
What are the key properties of 3-(2,2-dimethylcyclopropyl)-5-methylthiolane-2,4-dione?
3-(2,2-dimethylcyclopropyl)-5-methylthiolane-2,4-dione has a molecular weight of 198.29 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylcyclopropyl)-5-methylthiolane-2,4-dione is sourced from PubChem (CID 174957635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).