2-methyl-4-(2-methylsulfanylpropan-2-yl)cyclopentane-1,3-dione

C10H16O2S — CID 174287919

IUPAC2-methyl-4-(2-methylsulfanylpropan-2-yl)cyclopentane-1,3-dione
SMILESCSC(C)(C)C1CC(=O)C(C)C1=O
InChIInChI=1S/C10H16O2S/c1-6-8(11)5-7(9(6)12)10(2,3)13-4/h6-7H,5H2,1-4H3
InChIKeyRBNUZUQBZJYTEX-UHFFFAOYSA-N
MW200.30 g/mol
LogP1.92
Rot. Bonds2

About 2-methyl-4-(2-methylsulfanylpropan-2-yl)cyclopentane-1,3-dione

2-methyl-4-(2-methylsulfanylpropan-2-yl)cyclopentane-1,3-dione (PubChem CID 174287919) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is 2-methyl-4-(2-methylsulfanylpropan-2-yl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-methyl-4-(2-methylsulfanylpropan-2-yl)cyclopentane-1,3-dione
PubChem CID174287919
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC Name2-methyl-4-(2-methylsulfanylpropan-2-yl)cyclopentane-1,3-dione
SMILESCSC(C)(C)C1CC(=O)C(C)C1=O
InChIInChI=1S/C10H16O2S/c1-6-8(11)5-7(9(6)12)10(2,3)13-4/h6-7H,5H2,1-4H3
InChIKeyRBNUZUQBZJYTEX-UHFFFAOYSA-N
XLogP1.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-methyl-2-methylidene-1-(2-methylsulfanylpropan-2-yl)cyclohexane
CID 139467315
2-methyl-4-pentan-3-ylsulfanylcyclopentane-1,3-dione
CID 123356776
2-(2-chloropropan-2-yl)-5-methylcyclohexan-1-one
CID 15563355
tert-butyl 2-(3-methyl-2,4-dioxocyclohexyl)acetate
CID 23253643
3-tert-butyl-3,4-dihydropyrazol-5-one
CID 67817241
(2S,5R)-1,2,5-trimethylpiperidin-1-ium-3-one
CID 7201180
2-(2-cyclopropylpropan-2-yl)-5-methylcyclohexan-1-one
CID 64765340
2-methyl-3-methylidenecyclopentan-1-one
CID 58905861
2,3-dimethylcyclobutan-1-one
CID 544588
cis-(2R,3S)-2,3-dimethylcyclobutan-1-one
CID 22213570
2,4,6-tritert-butylcyclohexan-1-one
CID 12772252
2,4-bis(2,2-dimethylpropyl)cyclobutan-1-one
CID 164791097

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methylsulfanylpropan-2-yl)cyclopentane-1,3-dione?
The IUPAC name of 2-methyl-4-(2-methylsulfanylpropan-2-yl)cyclopentane-1,3-dione (CID 174287919) is 2-methyl-4-(2-methylsulfanylpropan-2-yl)cyclopentane-1,3-dione.
What is the SMILES notation for 2-methyl-4-(2-methylsulfanylpropan-2-yl)cyclopentane-1,3-dione?
The canonical SMILES for 2-methyl-4-(2-methylsulfanylpropan-2-yl)cyclopentane-1,3-dione is CSC(C)(C)C1CC(=O)C(C)C1=O.
What is the InChIKey of 2-methyl-4-(2-methylsulfanylpropan-2-yl)cyclopentane-1,3-dione?
The InChIKey is RBNUZUQBZJYTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S/c1-6-8(11)5-7(9(6)12)10(2,3)13-4/h6-7H,5H2,1-4H3.
What are the key properties of 2-methyl-4-(2-methylsulfanylpropan-2-yl)cyclopentane-1,3-dione?
2-methyl-4-(2-methylsulfanylpropan-2-yl)cyclopentane-1,3-dione has a molecular weight of 200.30 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylsulfanylpropan-2-yl)cyclopentane-1,3-dione is sourced from PubChem (CID 174287919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).