6-hydroxy-3,5-bis(hydroxymethyl)-2-methyl-2-sulfanylhexanoic acid

C9H18O5S — CID 166652046

IUPAC6-hydroxy-3,5-bis(hydroxymethyl)-2-methyl-2-sulfanylhexanoic acid
SMILESCC(S)(C(=O)O)C(CO)CC(CO)CO
InChIInChI=1S/C9H18O5S/c1-9(15,8(13)14)7(5-12)2-6(3-10)4-11/h6-7,10-12,15H,2-5H2,1H3,(H,13,14)
InChIKeyMULGAOSYABMSHM-UHFFFAOYSA-N
MW238.30 g/mol
LogP-0.64
Rot. Bonds7

About 6-hydroxy-3,5-bis(hydroxymethyl)-2-methyl-2-sulfanylhexanoic acid

6-hydroxy-3,5-bis(hydroxymethyl)-2-methyl-2-sulfanylhexanoic acid (PubChem CID 166652046) has the molecular formula C9H18O5S and a molecular weight of 238.30 g/mol. Its IUPAC name is 6-hydroxy-3,5-bis(hydroxymethyl)-2-methyl-2-sulfanylhexanoic acid.

Molecular Properties

Compound Name6-hydroxy-3,5-bis(hydroxymethyl)-2-methyl-2-sulfanylhexanoic acid
PubChem CID166652046
Molecular FormulaC9H18O5S
Molecular Weight238.30 g/mol
Exact Mass238.09
IUPAC Name6-hydroxy-3,5-bis(hydroxymethyl)-2-methyl-2-sulfanylhexanoic acid
SMILESCC(S)(C(=O)O)C(CO)CC(CO)CO
InChIInChI=1S/C9H18O5S/c1-9(15,8(13)14)7(5-12)2-6(3-10)4-11/h6-7,10-12,15H,2-5H2,1H3,(H,13,14)
InChIKeyMULGAOSYABMSHM-UHFFFAOYSA-N
XLogP-0.64
TPSA97.99 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 5-0.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 6-hydroxy-3,5-bis(hydroxymethyl)-2-methyl-2-sulfanylhexanoic acid?
The IUPAC name of 6-hydroxy-3,5-bis(hydroxymethyl)-2-methyl-2-sulfanylhexanoic acid (CID 166652046) is 6-hydroxy-3,5-bis(hydroxymethyl)-2-methyl-2-sulfanylhexanoic acid.
What is the SMILES notation for 6-hydroxy-3,5-bis(hydroxymethyl)-2-methyl-2-sulfanylhexanoic acid?
The canonical SMILES for 6-hydroxy-3,5-bis(hydroxymethyl)-2-methyl-2-sulfanylhexanoic acid is CC(S)(C(=O)O)C(CO)CC(CO)CO.
What is the InChIKey of 6-hydroxy-3,5-bis(hydroxymethyl)-2-methyl-2-sulfanylhexanoic acid?
The InChIKey is MULGAOSYABMSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5S/c1-9(15,8(13)14)7(5-12)2-6(3-10)4-11/h6-7,10-12,15H,2-5H2,1H3,(H,13,14).
What are the key properties of 6-hydroxy-3,5-bis(hydroxymethyl)-2-methyl-2-sulfanylhexanoic acid?
6-hydroxy-3,5-bis(hydroxymethyl)-2-methyl-2-sulfanylhexanoic acid has a molecular weight of 238.30 g/mol, XLogP of -0.64, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3,5-bis(hydroxymethyl)-2-methyl-2-sulfanylhexanoic acid is sourced from PubChem (CID 166652046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).