2-(5-methylsulfanylpentyl)-3-oxobutanedioate

C10H14O5S-2 — CID 123131579

IUPAC2-(5-methylsulfanylpentyl)-3-oxobutanedioate
SMILESCSCCCCCC(C(=O)[O-])C(=O)C(=O)[O-]
InChIInChI=1S/C10H16O5S/c1-16-6-4-2-3-5-7(9(12)13)8(11)10(14)15/h7H,2-6H2,1H3,(H,12,13)(H,14,15)/p-2
InChIKeyYOBCOUZBIFVTFN-UHFFFAOYSA-L
MW246.28 g/mol
LogP-1.41
Rot. Bonds9

About 2-(5-methylsulfanylpentyl)-3-oxobutanedioate

2-(5-methylsulfanylpentyl)-3-oxobutanedioate (PubChem CID 123131579) has the molecular formula C10H14O5S-2 and a molecular weight of 246.28 g/mol. Its IUPAC name is 2-(5-methylsulfanylpentyl)-3-oxobutanedioate.

Molecular Properties

Compound Name2-(5-methylsulfanylpentyl)-3-oxobutanedioate
PubChem CID123131579
Molecular FormulaC10H14O5S-2
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Name2-(5-methylsulfanylpentyl)-3-oxobutanedioate
SMILESCSCCCCCC(C(=O)[O-])C(=O)C(=O)[O-]
InChIInChI=1S/C10H16O5S/c1-16-6-4-2-3-5-7(9(12)13)8(11)10(14)15/h7H,2-6H2,1H3,(H,12,13)(H,14,15)/p-2
InChIKeyYOBCOUZBIFVTFN-UHFFFAOYSA-L
XLogP-1.41
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 5-1.41
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

3-Carboxy-7-(methylthio)-2-oxoheptanoate
CID 123131518
3-Carboxy-6-(methylsulfanyl)-2-oxohexanoate
CID 123131563
3-Carboxy-9-(methylsulfanyl)-2-oxononanoate
CID 123131572
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
2-(Thiane-2-carbonyl)butanedioic acid
CID 139624359
2-(2-Methylsulfanylacetyl)heptanedioic acid
CID 172711505
2-(3-Methylsulfanylpropanoyl)octanoate
CID 17786351

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylsulfanylpentyl)-3-oxobutanedioate?
The IUPAC name of 2-(5-methylsulfanylpentyl)-3-oxobutanedioate (CID 123131579) is 2-(5-methylsulfanylpentyl)-3-oxobutanedioate.
What is the SMILES notation for 2-(5-methylsulfanylpentyl)-3-oxobutanedioate?
The canonical SMILES for 2-(5-methylsulfanylpentyl)-3-oxobutanedioate is CSCCCCCC(C(=O)[O-])C(=O)C(=O)[O-].
What is the InChIKey of 2-(5-methylsulfanylpentyl)-3-oxobutanedioate?
The InChIKey is YOBCOUZBIFVTFN-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H16O5S/c1-16-6-4-2-3-5-7(9(12)13)8(11)10(14)15/h7H,2-6H2,1H3,(H,12,13)(H,14,15)/p-2.
What are the key properties of 2-(5-methylsulfanylpentyl)-3-oxobutanedioate?
2-(5-methylsulfanylpentyl)-3-oxobutanedioate has a molecular weight of 246.28 g/mol, XLogP of -1.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylsulfanylpentyl)-3-oxobutanedioate is sourced from PubChem (CID 123131579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).