2-(1-carboxy-2-methylsulfanylethoxy)carbonyl-2-hydroxypentanedioic acid

C10H14O9S — CID 87816473

IUPAC2-(1-carboxy-2-methylsulfanylethoxy)carbonyl-2-hydroxypentanedioic acid
SMILESCSCC(OC(=O)C(O)(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C10H14O9S/c1-20-4-5(7(13)14)19-9(17)10(18,8(15)16)3-2-6(11)12/h5,18H,2-4H2,1H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyBAHIQDHVLUKMHM-UHFFFAOYSA-N
MW310.28 g/mol
LogP-0.97
Rot. Bonds9

About 2-(1-carboxy-2-methylsulfanylethoxy)carbonyl-2-hydroxypentanedioic acid

2-(1-carboxy-2-methylsulfanylethoxy)carbonyl-2-hydroxypentanedioic acid (PubChem CID 87816473) has the molecular formula C10H14O9S and a molecular weight of 310.28 g/mol. Its IUPAC name is 2-(1-carboxy-2-methylsulfanylethoxy)carbonyl-2-hydroxypentanedioic acid.

Molecular Properties

Compound Name2-(1-carboxy-2-methylsulfanylethoxy)carbonyl-2-hydroxypentanedioic acid
PubChem CID87816473
Molecular FormulaC10H14O9S
Molecular Weight310.28 g/mol
Exact Mass310.04
IUPAC Name2-(1-carboxy-2-methylsulfanylethoxy)carbonyl-2-hydroxypentanedioic acid
SMILESCSCC(OC(=O)C(O)(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C10H14O9S/c1-20-4-5(7(13)14)19-9(17)10(18,8(15)16)3-2-6(11)12/h5,18H,2-4H2,1H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyBAHIQDHVLUKMHM-UHFFFAOYSA-N
XLogP-0.97
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 5-0.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3-butylsulfanyl-1-carboxypropoxy)carbonyl-2-hydroxypentanedioic acid
CID 87816185
2-(2,2-dimethylpropanoyloxy)-3-methylsulfanylpropanoic acid
CID 123712094
2-acetyl-2-hydroxypentanedioic acid
CID 88870171
2-hydroxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]pentanedioic acid
CID 162495800
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
2-[2-(1-carboxy-2-ethylsulfanylethoxy)acetyl]-2-hydroxybutanedioic acid
CID 87815733
(1S,3R)-1,3-dihydroxypentane-1,3,5-tricarboxylic acid
CID 162972821
(2R)-2-acetyloxypentanedioic acid
CID 150835341
4,4-dihydroxyheptanedioic acid
CID 87892288
2-(1-carboxy-3-ethylsulfanylpropoxy)carbonyl-2-hydroxy-3-methylbutanedioic acid
CID 87754660
1-methylpropane-1,1,3-tricarboxylic acid
CID 3451460
butanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid
CID 175175078

Frequently Asked Questions

What is the IUPAC name of 2-(1-carboxy-2-methylsulfanylethoxy)carbonyl-2-hydroxypentanedioic acid?
The IUPAC name of 2-(1-carboxy-2-methylsulfanylethoxy)carbonyl-2-hydroxypentanedioic acid (CID 87816473) is 2-(1-carboxy-2-methylsulfanylethoxy)carbonyl-2-hydroxypentanedioic acid.
What is the SMILES notation for 2-(1-carboxy-2-methylsulfanylethoxy)carbonyl-2-hydroxypentanedioic acid?
The canonical SMILES for 2-(1-carboxy-2-methylsulfanylethoxy)carbonyl-2-hydroxypentanedioic acid is CSCC(OC(=O)C(O)(CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-(1-carboxy-2-methylsulfanylethoxy)carbonyl-2-hydroxypentanedioic acid?
The InChIKey is BAHIQDHVLUKMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O9S/c1-20-4-5(7(13)14)19-9(17)10(18,8(15)16)3-2-6(11)12/h5,18H,2-4H2,1H3,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 2-(1-carboxy-2-methylsulfanylethoxy)carbonyl-2-hydroxypentanedioic acid?
2-(1-carboxy-2-methylsulfanylethoxy)carbonyl-2-hydroxypentanedioic acid has a molecular weight of 310.28 g/mol, XLogP of -0.97, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxy-2-methylsulfanylethoxy)carbonyl-2-hydroxypentanedioic acid is sourced from PubChem (CID 87816473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).