methyl 3-(3-methoxy-3-oxopropyl)sulfanylpropanoate;methyl 4-oxothiane-3-carboxylate

C15H24O7S2 — CID 158783761

IUPACmethyl 3-(3-methoxy-3-oxopropyl)sulfanylpropanoate;methyl 4-oxothiane-3-carboxylate
SMILESCOC(=O)C1CSCCC1=O.COC(=O)CCSCCC(=O)OC
InChIInChI=1S/C8H14O4S.C7H10O3S/c1-11-7(9)3-5-13-6-4-8(10)12-2;1-10-7(9)5-4-11-3-2-6(5)8/h3-6H2,1-2H3;5H,2-4H2,1H3
InChIKeyIRKLDLBEWRFGDA-UHFFFAOYSA-N
MW380.48 g/mol
LogP1.33
Rot. Bonds7

About methyl 3-(3-methoxy-3-oxopropyl)sulfanylpropanoate;methyl 4-oxothiane-3-carboxylate

methyl 3-(3-methoxy-3-oxopropyl)sulfanylpropanoate;methyl 4-oxothiane-3-carboxylate (PubChem CID 158783761) has the molecular formula C15H24O7S2 and a molecular weight of 380.48 g/mol. Its IUPAC name is methyl 3-(3-methoxy-3-oxopropyl)sulfanylpropanoate;methyl 4-oxothiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-methoxy-3-oxopropyl)sulfanylpropanoate;methyl 4-oxothiane-3-carboxylate
PubChem CID158783761
Molecular FormulaC15H24O7S2
Molecular Weight380.48 g/mol
Exact Mass380.10
IUPAC Namemethyl 3-(3-methoxy-3-oxopropyl)sulfanylpropanoate;methyl 4-oxothiane-3-carboxylate
SMILESCOC(=O)C1CSCCC1=O.COC(=O)CCSCCC(=O)OC
InChIInChI=1S/C8H14O4S.C7H10O3S/c1-11-7(9)3-5-13-6-4-8(10)12-2;1-10-7(9)5-4-11-3-2-6(5)8/h3-6H2,1-2H3;5H,2-4H2,1H3
InChIKeyIRKLDLBEWRFGDA-UHFFFAOYSA-N
XLogP1.33
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-oxothiane-3-carboxylate
CID 10374916
Methyl 3-methyl-4-oxothiane-3-carboxylate
CID 290023
Ethyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate
CID 256936
methyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate 1,1-dioxide
CID 3271552
Methyl 1,4-dioxothiane-3-carboxylate
CID 13253174
Diethyl 3,4-bisacetylthiobutane-1,1-dicarboxylate
CID 3029213
Methyl 3-fluoro-4-oxothiane-3-carboxylate
CID 105445777
Ethyl 2-oxothiane-3-carboxylate
CID 2778850
Diethyl 2-(2-acetylsulfanylpropanoyl)propanedioate
CID 13490603
Ethyl 5-methyl-2,4-dioxothiolane-3-carboxylate
CID 13490604
Ethyl 2-acetyl-5-methylsulfanyl-3-oxopentanoate
CID 20070569
Dimethyl[(2-methyl-1,3-dithiolan-2-yl)methyl]propanedioate
CID 20219600

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methoxy-3-oxopropyl)sulfanylpropanoate;methyl 4-oxothiane-3-carboxylate?
The IUPAC name of methyl 3-(3-methoxy-3-oxopropyl)sulfanylpropanoate;methyl 4-oxothiane-3-carboxylate (CID 158783761) is methyl 3-(3-methoxy-3-oxopropyl)sulfanylpropanoate;methyl 4-oxothiane-3-carboxylate.
What is the SMILES notation for methyl 3-(3-methoxy-3-oxopropyl)sulfanylpropanoate;methyl 4-oxothiane-3-carboxylate?
The canonical SMILES for methyl 3-(3-methoxy-3-oxopropyl)sulfanylpropanoate;methyl 4-oxothiane-3-carboxylate is COC(=O)C1CSCCC1=O.COC(=O)CCSCCC(=O)OC.
What is the InChIKey of methyl 3-(3-methoxy-3-oxopropyl)sulfanylpropanoate;methyl 4-oxothiane-3-carboxylate?
The InChIKey is IRKLDLBEWRFGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S.C7H10O3S/c1-11-7(9)3-5-13-6-4-8(10)12-2;1-10-7(9)5-4-11-3-2-6(5)8/h3-6H2,1-2H3;5H,2-4H2,1H3.
What are the key properties of methyl 3-(3-methoxy-3-oxopropyl)sulfanylpropanoate;methyl 4-oxothiane-3-carboxylate?
methyl 3-(3-methoxy-3-oxopropyl)sulfanylpropanoate;methyl 4-oxothiane-3-carboxylate has a molecular weight of 380.48 g/mol, XLogP of 1.33, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methoxy-3-oxopropyl)sulfanylpropanoate;methyl 4-oxothiane-3-carboxylate is sourced from PubChem (CID 158783761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).