butanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid

C9H16O7S — CID 175175078

IUPACbutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid
SMILESCSCCC(O)C(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C5H10O3S.C4H6O4/c1-9-3-2-4(6)5(7)8;5-3(6)1-2-4(7)8/h4,6H,2-3H2,1H3,(H,7,8);1-2H2,(H,5,6)(H,7,8)
InChIKeyFLVJZKJQOCMRLS-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.12
Rot. Bonds7

About butanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid

butanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid (PubChem CID 175175078) has the molecular formula C9H16O7S and a molecular weight of 268.29 g/mol. Its IUPAC name is butanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Namebutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid
PubChem CID175175078
Molecular FormulaC9H16O7S
Molecular Weight268.29 g/mol
Exact Mass268.06
IUPAC Namebutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid
SMILESCSCCC(O)C(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C5H10O3S.C4H6O4/c1-9-3-2-4(6)5(7)8;5-3(6)1-2-4(7)8/h4,6H,2-3H2,1H3,(H,7,8);1-2H2,(H,5,6)(H,7,8)
InChIKeyFLVJZKJQOCMRLS-UHFFFAOYSA-N
XLogP0.12
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-4-methylsulfanylbutanoic acid;manganese
CID 174627815
2-hydroxy-4-methylsulfanylbutanoic acid;bis(nickel(2+))
CID 46207063
2-(2-methylsulfanylethyl)propanedioic acid
CID 87755273
(2R)-2-hydroxypentanedioic acid;hydrate
CID 141372843
CID 170846631
CID 170846631
sodium;hydride;(2R)-2-hydroxypentanedioic acid
CID 174887046
(2S)-2-hydroxy-3-methylsulfanylpropanoic acid
CID 59794223
2-hydroxyheptanedioic acid
CID 160889869
2-hydroxypentanedioic acid;urea
CID 175478828
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
2-(2-methylsulfanylethyl)butanedioic acid
CID 91591111
2-amino-4-methylsulfanylbutanoic acid
CID 876

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid?
The IUPAC name of butanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid (CID 175175078) is butanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid.
What is the SMILES notation for butanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid?
The canonical SMILES for butanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid is CSCCC(O)C(=O)O.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid?
The InChIKey is FLVJZKJQOCMRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3S.C4H6O4/c1-9-3-2-4(6)5(7)8;5-3(6)1-2-4(7)8/h4,6H,2-3H2,1H3,(H,7,8);1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid?
butanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid has a molecular weight of 268.29 g/mol, XLogP of 0.12, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 175175078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).