ethyl 2-oxo-3-(thiolan-2-yl)propanoate

C9H14O3S — CID 46863587

IUPACethyl 2-oxo-3-(thiolan-2-yl)propanoate
SMILESCCOC(=O)C(=O)CC1CCCS1
InChIInChI=1S/C9H14O3S/c1-2-12-9(11)8(10)6-7-4-3-5-13-7/h7H,2-6H2,1H3
InChIKeyWOXLWVQCVRXPNZ-UHFFFAOYSA-N
MW202.27 g/mol
LogP1.40
Rot. Bonds4

About ethyl 2-oxo-3-(thiolan-2-yl)propanoate

ethyl 2-oxo-3-(thiolan-2-yl)propanoate (PubChem CID 46863587) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is ethyl 2-oxo-3-(thiolan-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-oxo-3-(thiolan-2-yl)propanoate
PubChem CID46863587
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Nameethyl 2-oxo-3-(thiolan-2-yl)propanoate
SMILESCCOC(=O)C(=O)CC1CCCS1
InChIInChI=1S/C9H14O3S/c1-2-12-9(11)8(10)6-7-4-3-5-13-7/h7H,2-6H2,1H3
InChIKeyWOXLWVQCVRXPNZ-UHFFFAOYSA-N
XLogP1.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-oxo-4-(thiolan-2-yl)butanoate
CID 15373449
ethyl 2-(thiolan-2-ylmethylamino)acetate
CID 80585602
ethyl 2-methyl-3-(thiolan-2-ylmethylamino)propanoate
CID 80585302
methyl 2-(thian-2-yl)acetate
CID 89356872
ethyl 1-(thiolan-2-yl)cyclopropane-1-carboxylate
CID 176838289
methyl 3-(thiolan-2-ylmethyl)but-3-enoate
CID 117268636
(2R)-2-ethylthiolane
CID 643409
ethyl N-amino-N-(thiolan-2-yl)carbamate
CID 57324412
ethyl 2-(thian-2-ylmethylamino)butanoate
CID 80601085
3-(thiolan-2-yl)propanamide
CID 57258272
methyl 2-methyl-4-(thiolan-2-ylmethylamino)but-2-enoate
CID 103256939
ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate
CID 129410617

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-3-(thiolan-2-yl)propanoate?
The IUPAC name of ethyl 2-oxo-3-(thiolan-2-yl)propanoate (CID 46863587) is ethyl 2-oxo-3-(thiolan-2-yl)propanoate.
What is the SMILES notation for ethyl 2-oxo-3-(thiolan-2-yl)propanoate?
The canonical SMILES for ethyl 2-oxo-3-(thiolan-2-yl)propanoate is CCOC(=O)C(=O)CC1CCCS1.
What is the InChIKey of ethyl 2-oxo-3-(thiolan-2-yl)propanoate?
The InChIKey is WOXLWVQCVRXPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c1-2-12-9(11)8(10)6-7-4-3-5-13-7/h7H,2-6H2,1H3.
What are the key properties of ethyl 2-oxo-3-(thiolan-2-yl)propanoate?
ethyl 2-oxo-3-(thiolan-2-yl)propanoate has a molecular weight of 202.27 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-3-(thiolan-2-yl)propanoate is sourced from PubChem (CID 46863587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).