4-hydroxy-3,3-bis(hydroxymethyl)butanoic acid;3-sulfanylpropanoic acid

C9H18O7S — CID 162054607

IUPAC4-hydroxy-3,3-bis(hydroxymethyl)butanoic acid;3-sulfanylpropanoic acid
SMILESO=C(O)CC(CO)(CO)CO.O=C(O)CCS
InChIInChI=1S/C6H12O5.C3H6O2S/c7-2-6(3-8,4-9)1-5(10)11;4-3(5)1-2-6/h7-9H,1-4H2,(H,10,11);6H,1-2H2,(H,4,5)
InChIKeyYYZWDINQDHAEFX-UHFFFAOYSA-N
MW270.30 g/mol
LogP-1.18
Rot. Bonds7

About 4-hydroxy-3,3-bis(hydroxymethyl)butanoic acid;3-sulfanylpropanoic acid

4-hydroxy-3,3-bis(hydroxymethyl)butanoic acid;3-sulfanylpropanoic acid (PubChem CID 162054607) has the molecular formula C9H18O7S and a molecular weight of 270.30 g/mol. Its IUPAC name is 4-hydroxy-3,3-bis(hydroxymethyl)butanoic acid;3-sulfanylpropanoic acid.

Molecular Properties

Compound Name4-hydroxy-3,3-bis(hydroxymethyl)butanoic acid;3-sulfanylpropanoic acid
PubChem CID162054607
Molecular FormulaC9H18O7S
Molecular Weight270.30 g/mol
Exact Mass270.08
IUPAC Name4-hydroxy-3,3-bis(hydroxymethyl)butanoic acid;3-sulfanylpropanoic acid
SMILESO=C(O)CC(CO)(CO)CO.O=C(O)CCS
InChIInChI=1S/C6H12O5.C3H6O2S/c7-2-6(3-8,4-9)1-5(10)11;4-3(5)1-2-6/h7-9H,1-4H2,(H,10,11);6H,1-2H2,(H,4,5)
InChIKeyYYZWDINQDHAEFX-UHFFFAOYSA-N
XLogP-1.18
TPSA135.29 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.30
LogP ≤ 5-1.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(3-sulfanylpropanoic acid)
CID 161074725
2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid;tetrakis(3-sulfanylpropanoic acid)
CID 161360029
3,3-bis(hydroxymethyl)pentanedioic acid
CID 19985419
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-sulfanylbutanoic acid)
CID 161209381
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(butanedioic acid)
CID 173039595
manganese;3-sulfanylpropanoic acid;zinc
CID 161292354
2-butyl-2-ethylpropane-1,3-diol;bis(3-sulfanylpropanoic acid)
CID 87085462
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(11-sulfanylundecanoic acid)
CID 173129717
2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid
CID 87122527
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-sulfanylacetic acid)
CID 53442619
3,3-bis(hydroxymethyl)pentanoic acid
CID 123622659
3-ethyl-3-(hydroxymethyl)pentanoic acid
CID 18509345

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,3-bis(hydroxymethyl)butanoic acid;3-sulfanylpropanoic acid?
The IUPAC name of 4-hydroxy-3,3-bis(hydroxymethyl)butanoic acid;3-sulfanylpropanoic acid (CID 162054607) is 4-hydroxy-3,3-bis(hydroxymethyl)butanoic acid;3-sulfanylpropanoic acid.
What is the SMILES notation for 4-hydroxy-3,3-bis(hydroxymethyl)butanoic acid;3-sulfanylpropanoic acid?
The canonical SMILES for 4-hydroxy-3,3-bis(hydroxymethyl)butanoic acid;3-sulfanylpropanoic acid is O=C(O)CC(CO)(CO)CO.O=C(O)CCS.
What is the InChIKey of 4-hydroxy-3,3-bis(hydroxymethyl)butanoic acid;3-sulfanylpropanoic acid?
The InChIKey is YYZWDINQDHAEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5.C3H6O2S/c7-2-6(3-8,4-9)1-5(10)11;4-3(5)1-2-6/h7-9H,1-4H2,(H,10,11);6H,1-2H2,(H,4,5).
What are the key properties of 4-hydroxy-3,3-bis(hydroxymethyl)butanoic acid;3-sulfanylpropanoic acid?
4-hydroxy-3,3-bis(hydroxymethyl)butanoic acid;3-sulfanylpropanoic acid has a molecular weight of 270.30 g/mol, XLogP of -1.18, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,3-bis(hydroxymethyl)butanoic acid;3-sulfanylpropanoic acid is sourced from PubChem (CID 162054607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).