methyl 2,2-dimethyl-3-oxo-3-(thiolan-3-yl)propanoate

C10H16O3S — CID 176838301

IUPACmethyl 2,2-dimethyl-3-oxo-3-(thiolan-3-yl)propanoate
SMILESCOC(=O)C(C)(C)C(=O)C1CCSC1
InChIInChI=1S/C10H16O3S/c1-10(2,9(12)13-3)8(11)7-4-5-14-6-7/h7H,4-6H2,1-3H3
InChIKeyIPCYJDCMWIDWAJ-UHFFFAOYSA-N
MW216.30 g/mol
LogP1.51
Rot. Bonds3

About methyl 2,2-dimethyl-3-oxo-3-(thiolan-3-yl)propanoate

methyl 2,2-dimethyl-3-oxo-3-(thiolan-3-yl)propanoate (PubChem CID 176838301) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-oxo-3-(thiolan-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-oxo-3-(thiolan-3-yl)propanoate
PubChem CID176838301
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Namemethyl 2,2-dimethyl-3-oxo-3-(thiolan-3-yl)propanoate
SMILESCOC(=O)C(C)(C)C(=O)C1CCSC1
InChIInChI=1S/C10H16O3S/c1-10(2,9(12)13-3)8(11)7-4-5-14-6-7/h7H,4-6H2,1-3H3
InChIKeyIPCYJDCMWIDWAJ-UHFFFAOYSA-N
XLogP1.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-Anhydro-2,5-dideoxy-2-(methoxycarbonyl)-1-thiopent-3-ulose
CID 12658698
Methyl 4-oxo-5-propylthiolane-3-carboxylate
CID 13286145
Methyl 4-oxo-3-(3-oxobutyl)thiolane-3-carboxylate
CID 121215959
Ethyl 4-oxo-5-propan-2-ylthiolane-3-carboxylate
CID 10036263
Methyl tetrahydro-4-methyl-3-oxo-2-thiophenecarboxylate
CID 10487456
Methyl 5-(4-methylpentan-2-yl)-4-oxothiolane-3-carboxylate
CID 11368549
Dimethyl 2-ethyl-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]malonate
CID 12151553
Ethyl 5,5-dimethyl-3-oxothiolane-2-carboxylate
CID 12716257
Ethyl 4-oxo-2-propylthiolane-3-carboxylate
CID 13442800
Ethyl 2-ethyl-4-oxothiolane-3-carboxylate
CID 13442801
Tetrahydro-2,5-dimethyl-4-oxo-3-thiophenecarboxylic acid, methyl ester
CID 15526293
Ethyl 4-ethyl-3-oxothiolane-2-carboxylate
CID 18434562

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-oxo-3-(thiolan-3-yl)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-oxo-3-(thiolan-3-yl)propanoate (CID 176838301) is methyl 2,2-dimethyl-3-oxo-3-(thiolan-3-yl)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-oxo-3-(thiolan-3-yl)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-oxo-3-(thiolan-3-yl)propanoate is COC(=O)C(C)(C)C(=O)C1CCSC1.
What is the InChIKey of methyl 2,2-dimethyl-3-oxo-3-(thiolan-3-yl)propanoate?
The InChIKey is IPCYJDCMWIDWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-10(2,9(12)13-3)8(11)7-4-5-14-6-7/h7H,4-6H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3-oxo-3-(thiolan-3-yl)propanoate?
methyl 2,2-dimethyl-3-oxo-3-(thiolan-3-yl)propanoate has a molecular weight of 216.30 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-oxo-3-(thiolan-3-yl)propanoate is sourced from PubChem (CID 176838301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).