methyl 4-oxo-3-(3-oxobutyl)thiolane-3-carboxylate

C10H14O4S — CID 121215959

IUPACmethyl 4-oxo-3-(3-oxobutyl)thiolane-3-carboxylate
SMILESCOC(=O)C1(CCC(C)=O)CSCC1=O
InChIInChI=1S/C10H14O4S/c1-7(11)3-4-10(9(13)14-2)6-15-5-8(10)12/h3-6H2,1-2H3
InChIKeyQPDQUJAXCCIPGA-UHFFFAOYSA-N
MW230.28 g/mol
LogP0.83
Rot. Bonds4

About methyl 4-oxo-3-(3-oxobutyl)thiolane-3-carboxylate

methyl 4-oxo-3-(3-oxobutyl)thiolane-3-carboxylate (PubChem CID 121215959) has the molecular formula C10H14O4S and a molecular weight of 230.28 g/mol. Its IUPAC name is methyl 4-oxo-3-(3-oxobutyl)thiolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-3-(3-oxobutyl)thiolane-3-carboxylate
PubChem CID121215959
Molecular FormulaC10H14O4S
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Namemethyl 4-oxo-3-(3-oxobutyl)thiolane-3-carboxylate
SMILESCOC(=O)C1(CCC(C)=O)CSCC1=O
InChIInChI=1S/C10H14O4S/c1-7(11)3-4-10(9(13)14-2)6-15-5-8(10)12/h3-6H2,1-2H3
InChIKeyQPDQUJAXCCIPGA-UHFFFAOYSA-N
XLogP0.83
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Methylsulfanylethyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
CID 11623190
Methyl 3-(2-methyl-3-oxothiolan-2-yl)propanoate
CID 76764561
Dimethyl 2-ethyl-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]malonate
CID 12151553
Methyl 4-ethyl-3-oxothiolane-2-carboxylate
CID 21262188
3-(3-Methoxy-3-oxopropyl)-4-oxothiolane-3-carboxylic acid
CID 22155018
2-(3-Methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylic acid
CID 22155020
Methyl 3-(3-methoxy-3-oxopropyl)-4-oxothiolane-3-carboxylate
CID 57164692
Methyl 2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylate
CID 57312803
(3R)-3-(3-methoxy-3-oxopropyl)-4-oxothiolane-3-carboxylic acid
CID 70362772
(3S)-3-(3-methoxy-3-oxopropyl)-4-oxothiolane-3-carboxylic acid
CID 70362773
(2R)-2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylic acid
CID 70362798
(2S)-2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylic acid
CID 70362799

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-3-(3-oxobutyl)thiolane-3-carboxylate?
The IUPAC name of methyl 4-oxo-3-(3-oxobutyl)thiolane-3-carboxylate (CID 121215959) is methyl 4-oxo-3-(3-oxobutyl)thiolane-3-carboxylate.
What is the SMILES notation for methyl 4-oxo-3-(3-oxobutyl)thiolane-3-carboxylate?
The canonical SMILES for methyl 4-oxo-3-(3-oxobutyl)thiolane-3-carboxylate is COC(=O)C1(CCC(C)=O)CSCC1=O.
What is the InChIKey of methyl 4-oxo-3-(3-oxobutyl)thiolane-3-carboxylate?
The InChIKey is QPDQUJAXCCIPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S/c1-7(11)3-4-10(9(13)14-2)6-15-5-8(10)12/h3-6H2,1-2H3.
What are the key properties of methyl 4-oxo-3-(3-oxobutyl)thiolane-3-carboxylate?
methyl 4-oxo-3-(3-oxobutyl)thiolane-3-carboxylate has a molecular weight of 230.28 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-3-(3-oxobutyl)thiolane-3-carboxylate is sourced from PubChem (CID 121215959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).