5-[(2-methylpropan-2-yl)oxymethyl]thiolane-2,4-dione

C9H14O3S — CID 157142632

IUPAC5-[(2-methylpropan-2-yl)oxymethyl]thiolane-2,4-dione
SMILESCC(C)(C)OCC1SC(=O)CC1=O
InChIInChI=1S/C9H14O3S/c1-9(2,3)12-5-7-6(10)4-8(11)13-7/h7H,4-5H2,1-3H3
InChIKeyKXQDIVDXANENRH-UHFFFAOYSA-N
MW202.27 g/mol
LogP1.40
Rot. Bonds2

About 5-[(2-methylpropan-2-yl)oxymethyl]thiolane-2,4-dione

5-[(2-methylpropan-2-yl)oxymethyl]thiolane-2,4-dione (PubChem CID 157142632) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxymethyl]thiolane-2,4-dione.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxymethyl]thiolane-2,4-dione
PubChem CID157142632
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Name5-[(2-methylpropan-2-yl)oxymethyl]thiolane-2,4-dione
SMILESCC(C)(C)OCC1SC(=O)CC1=O
InChIInChI=1S/C9H14O3S/c1-9(2,3)12-5-7-6(10)4-8(11)13-7/h7H,4-5H2,1-3H3
InChIKeyKXQDIVDXANENRH-UHFFFAOYSA-N
XLogP1.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-tert-butylthiolane-2,4-dione
CID 58566330
2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 76803060
(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one
CID 58058025
(5R,6S,7S,15R,16R,17S)-6,16-bis[(2-methylpropan-2-yl)oxymethyl]-11-thiapentacyclo[10.7.0.02,10.05,7.015,17]nonadeca-1(12),2(10)-diene
CID 134848493
4-[(2-methylpropan-2-yl)oxymethyl]piperidine;hydrate
CID 144530470
(2R)-2-[(2-methylpropan-2-yl)oxymethyl]-2H-furan-5-one
CID 13391762
(3S)-3-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine
CID 94408814
(1S)-1-tert-butyl-2-[(2-methylpropan-2-yl)oxymethyl]cyclopropane
CID 140898338
3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;phosphoric acid
CID 158341162
tert-butyl (5S)-5-ethyl-2,4-dioxopiperidine-1-carboxylate
CID 86307698
1,1,2,2-tetramethyl-3-[(2-methylpropan-2-yl)oxymethyl]cyclopropane
CID 126576854
1,3-dimethyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,3-diazinane
CID 71100466

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxymethyl]thiolane-2,4-dione?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxymethyl]thiolane-2,4-dione (CID 157142632) is 5-[(2-methylpropan-2-yl)oxymethyl]thiolane-2,4-dione.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxymethyl]thiolane-2,4-dione?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxymethyl]thiolane-2,4-dione is CC(C)(C)OCC1SC(=O)CC1=O.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxymethyl]thiolane-2,4-dione?
The InChIKey is KXQDIVDXANENRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c1-9(2,3)12-5-7-6(10)4-8(11)13-7/h7H,4-5H2,1-3H3.
What are the key properties of 5-[(2-methylpropan-2-yl)oxymethyl]thiolane-2,4-dione?
5-[(2-methylpropan-2-yl)oxymethyl]thiolane-2,4-dione has a molecular weight of 202.27 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxymethyl]thiolane-2,4-dione is sourced from PubChem (CID 157142632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).