2-(3-methylsulfanylpropyl)-3-oxobutanedioate

C8H10O5S-2 — CID 123131563

IUPAC2-(3-methylsulfanylpropyl)-3-oxobutanedioate
SMILESCSCCCC(C(=O)[O-])C(=O)C(=O)[O-]
InChIInChI=1S/C8H12O5S/c1-14-4-2-3-5(7(10)11)6(9)8(12)13/h5H,2-4H2,1H3,(H,10,11)(H,12,13)/p-2
InChIKeyWRGKTDWHJSBCJR-UHFFFAOYSA-L
MW218.23 g/mol
LogP-2.19
Rot. Bonds7

About 2-(3-methylsulfanylpropyl)-3-oxobutanedioate

2-(3-methylsulfanylpropyl)-3-oxobutanedioate (PubChem CID 123131563) has the molecular formula C8H10O5S-2 and a molecular weight of 218.23 g/mol. Its IUPAC name is 2-(3-methylsulfanylpropyl)-3-oxobutanedioate.

Molecular Properties

Compound Name2-(3-methylsulfanylpropyl)-3-oxobutanedioate
PubChem CID123131563
Molecular FormulaC8H10O5S-2
Molecular Weight218.23 g/mol
Exact Mass218.03
IUPAC Name2-(3-methylsulfanylpropyl)-3-oxobutanedioate
SMILESCSCCCC(C(=O)[O-])C(=O)C(=O)[O-]
InChIInChI=1S/C8H12O5S/c1-14-4-2-3-5(7(10)11)6(9)8(12)13/h5H,2-4H2,1H3,(H,10,11)(H,12,13)/p-2
InChIKeyWRGKTDWHJSBCJR-UHFFFAOYSA-L
XLogP-2.19
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 5-2.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(Methylthio)ethyl]-3-oxobutanedioate
CID 123131525
3-Carboxy-7-(methylthio)-2-oxoheptanoate
CID 123131518
3-Carboxy-9-(methylsulfanyl)-2-oxononanoate
CID 123131572
3-Carboxy-8-(methylsulfanyl)-2-oxooctanoate
CID 123131579
3-Carboxy-10-(methylthio)-2-oxodecanoate
CID 123131585
2-(4-Methylsulfanylbutyl)-3-oxobutanedioic acid
CID 123131519
2-(2-Methylsulfanylethyl)-3-oxobutanedioic acid
CID 123131526
2-(3-Methylsulfanylpropyl)-3-oxobutanedioic acid
CID 123131564
2-(6-Methylsulfanylhexyl)-3-oxobutanedioic acid
CID 123131573
2-(5-Methylsulfanylpentyl)-3-oxobutanedioic acid
CID 123131580
2-(7-Methylsulfanylheptyl)-3-oxobutanedioic acid
CID 123131586
5-Methyl-4-oxo-2,3-bismethoxycarbonyltetrahydrothiophene
CID 68994755

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylpropyl)-3-oxobutanedioate?
The IUPAC name of 2-(3-methylsulfanylpropyl)-3-oxobutanedioate (CID 123131563) is 2-(3-methylsulfanylpropyl)-3-oxobutanedioate.
What is the SMILES notation for 2-(3-methylsulfanylpropyl)-3-oxobutanedioate?
The canonical SMILES for 2-(3-methylsulfanylpropyl)-3-oxobutanedioate is CSCCCC(C(=O)[O-])C(=O)C(=O)[O-].
What is the InChIKey of 2-(3-methylsulfanylpropyl)-3-oxobutanedioate?
The InChIKey is WRGKTDWHJSBCJR-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H12O5S/c1-14-4-2-3-5(7(10)11)6(9)8(12)13/h5H,2-4H2,1H3,(H,10,11)(H,12,13)/p-2.
What are the key properties of 2-(3-methylsulfanylpropyl)-3-oxobutanedioate?
2-(3-methylsulfanylpropyl)-3-oxobutanedioate has a molecular weight of 218.23 g/mol, XLogP of -2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylpropyl)-3-oxobutanedioate is sourced from PubChem (CID 123131563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).