2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyl-3-sulfanylpropanoic acid

C9H20O6S — CID 159577471

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyl-3-sulfanylpropanoic acid
SMILESCC(CS)C(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C4H8O2S/c6-1-5(2-7,3-8)4-9;1-3(2-7)4(5)6/h6-9H,1-4H2;3,7H,2H2,1H3,(H,5,6)
InChIKeyMIOXZDNOJXSUEV-UHFFFAOYSA-N
MW256.32 g/mol
LogP-1.42
Rot. Bonds6

About 2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyl-3-sulfanylpropanoic acid

2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyl-3-sulfanylpropanoic acid (PubChem CID 159577471) has the molecular formula C9H20O6S and a molecular weight of 256.32 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyl-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyl-3-sulfanylpropanoic acid
PubChem CID159577471
Molecular FormulaC9H20O6S
Molecular Weight256.32 g/mol
Exact Mass256.10
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyl-3-sulfanylpropanoic acid
SMILESCC(CS)C(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C4H8O2S/c6-1-5(2-7,3-8)4-9;1-3(2-7)4(5)6/h6-9H,1-4H2;3,7H,2H2,1H3,(H,5,6)
InChIKeyMIOXZDNOJXSUEV-UHFFFAOYSA-N
XLogP-1.42
TPSA118.22 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.32
LogP ≤ 5-1.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyl-3-sulfanylpropanoic acid?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyl-3-sulfanylpropanoic acid (CID 159577471) is 2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyl-3-sulfanylpropanoic acid.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyl-3-sulfanylpropanoic acid?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyl-3-sulfanylpropanoic acid is CC(CS)C(=O)O.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyl-3-sulfanylpropanoic acid?
The InChIKey is MIOXZDNOJXSUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.C4H8O2S/c6-1-5(2-7,3-8)4-9;1-3(2-7)4(5)6/h6-9H,1-4H2;3,7H,2H2,1H3,(H,5,6).
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyl-3-sulfanylpropanoic acid?
2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyl-3-sulfanylpropanoic acid has a molecular weight of 256.32 g/mol, XLogP of -1.42, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyl-3-sulfanylpropanoic acid is sourced from PubChem (CID 159577471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).