2-(4-methylsulfanylbutyl)-3-oxobutanedioate

C9H12O5S-2 — CID 123131518

IUPAC2-(4-methylsulfanylbutyl)-3-oxobutanedioate
SMILESCSCCCCC(C(=O)[O-])C(=O)C(=O)[O-]
InChIInChI=1S/C9H14O5S/c1-15-5-3-2-4-6(8(11)12)7(10)9(13)14/h6H,2-5H2,1H3,(H,11,12)(H,13,14)/p-2
InChIKeyXXJZWLKRFPCKLB-UHFFFAOYSA-L
MW232.26 g/mol
LogP-1.80
Rot. Bonds8

About 2-(4-methylsulfanylbutyl)-3-oxobutanedioate

2-(4-methylsulfanylbutyl)-3-oxobutanedioate (PubChem CID 123131518) has the molecular formula C9H12O5S-2 and a molecular weight of 232.26 g/mol. Its IUPAC name is 2-(4-methylsulfanylbutyl)-3-oxobutanedioate.

Molecular Properties

Compound Name2-(4-methylsulfanylbutyl)-3-oxobutanedioate
PubChem CID123131518
Molecular FormulaC9H12O5S-2
Molecular Weight232.26 g/mol
Exact Mass232.04
IUPAC Name2-(4-methylsulfanylbutyl)-3-oxobutanedioate
SMILESCSCCCCC(C(=O)[O-])C(=O)C(=O)[O-]
InChIInChI=1S/C9H14O5S/c1-15-5-3-2-4-6(8(11)12)7(10)9(13)14/h6H,2-5H2,1H3,(H,11,12)(H,13,14)/p-2
InChIKeyXXJZWLKRFPCKLB-UHFFFAOYSA-L
XLogP-1.80
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 5-1.80
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-6-(methylsulfanyl)-2-oxohexanoate
CID 123131563
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-(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
Methyl 4,5-bis(methoxycarbonyl)-3-oxo-2,3,4,5-tetrahydro-2-thiopheneacetate
CID 4062076
dimethyl (2R,3S,5R)-5-(2-methoxy-2-oxoethyl)-4-oxothiolane-2,3-dicarboxylate
CID 92140336

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylbutyl)-3-oxobutanedioate?
The IUPAC name of 2-(4-methylsulfanylbutyl)-3-oxobutanedioate (CID 123131518) is 2-(4-methylsulfanylbutyl)-3-oxobutanedioate.
What is the SMILES notation for 2-(4-methylsulfanylbutyl)-3-oxobutanedioate?
The canonical SMILES for 2-(4-methylsulfanylbutyl)-3-oxobutanedioate is CSCCCCC(C(=O)[O-])C(=O)C(=O)[O-].
What is the InChIKey of 2-(4-methylsulfanylbutyl)-3-oxobutanedioate?
The InChIKey is XXJZWLKRFPCKLB-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H14O5S/c1-15-5-3-2-4-6(8(11)12)7(10)9(13)14/h6H,2-5H2,1H3,(H,11,12)(H,13,14)/p-2.
What are the key properties of 2-(4-methylsulfanylbutyl)-3-oxobutanedioate?
2-(4-methylsulfanylbutyl)-3-oxobutanedioate has a molecular weight of 232.26 g/mol, XLogP of -1.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylbutyl)-3-oxobutanedioate is sourced from PubChem (CID 123131518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).