2-(6-methylsulfanylhexyl)-3-oxobutanedioate

C11H16O5S-2 — CID 123131572

IUPAC2-(6-methylsulfanylhexyl)-3-oxobutanedioate
SMILESCSCCCCCCC(C(=O)[O-])C(=O)C(=O)[O-]
InChIInChI=1S/C11H18O5S/c1-17-7-5-3-2-4-6-8(10(13)14)9(12)11(15)16/h8H,2-7H2,1H3,(H,13,14)(H,15,16)/p-2
InChIKeyPBYOKOGRHHZTHQ-UHFFFAOYSA-L
MW260.31 g/mol
LogP-1.01
Rot. Bonds10

About 2-(6-methylsulfanylhexyl)-3-oxobutanedioate

2-(6-methylsulfanylhexyl)-3-oxobutanedioate (PubChem CID 123131572) has the molecular formula C11H16O5S-2 and a molecular weight of 260.31 g/mol. Its IUPAC name is 2-(6-methylsulfanylhexyl)-3-oxobutanedioate.

Molecular Properties

Compound Name2-(6-methylsulfanylhexyl)-3-oxobutanedioate
PubChem CID123131572
Molecular FormulaC11H16O5S-2
Molecular Weight260.31 g/mol
Exact Mass260.07
IUPAC Name2-(6-methylsulfanylhexyl)-3-oxobutanedioate
SMILESCSCCCCCCC(C(=O)[O-])C(=O)C(=O)[O-]
InChIInChI=1S/C11H18O5S/c1-17-7-5-3-2-4-6-8(10(13)14)9(12)11(15)16/h8H,2-7H2,1H3,(H,13,14)(H,15,16)/p-2
InChIKeyPBYOKOGRHHZTHQ-UHFFFAOYSA-L
XLogP-1.01
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 5-1.01
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-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
2-(3-Methylsulfanylpropanoyl)octanoic acid
CID 17786352
Methyl 5-(1-methoxy-1-oxopentan-2-yl)-4-oxothiolane-3-carboxylate
CID 54391374
3-Methylsulfanylpropanoyl 2-(3-methylsulfanylpropanoyl)octanoate
CID 88013021

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylsulfanylhexyl)-3-oxobutanedioate?
The IUPAC name of 2-(6-methylsulfanylhexyl)-3-oxobutanedioate (CID 123131572) is 2-(6-methylsulfanylhexyl)-3-oxobutanedioate.
What is the SMILES notation for 2-(6-methylsulfanylhexyl)-3-oxobutanedioate?
The canonical SMILES for 2-(6-methylsulfanylhexyl)-3-oxobutanedioate is CSCCCCCCC(C(=O)[O-])C(=O)C(=O)[O-].
What is the InChIKey of 2-(6-methylsulfanylhexyl)-3-oxobutanedioate?
The InChIKey is PBYOKOGRHHZTHQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H18O5S/c1-17-7-5-3-2-4-6-8(10(13)14)9(12)11(15)16/h8H,2-7H2,1H3,(H,13,14)(H,15,16)/p-2.
What are the key properties of 2-(6-methylsulfanylhexyl)-3-oxobutanedioate?
2-(6-methylsulfanylhexyl)-3-oxobutanedioate has a molecular weight of 260.31 g/mol, XLogP of -1.01, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylsulfanylhexyl)-3-oxobutanedioate is sourced from PubChem (CID 123131572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).