acetic acid;2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol

C11H24O9S — CID 173449668

IUPACacetic acid;2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol
SMILESCC(=O)O.CC(=O)O.CC(=O)O.OCC(CO)(CO)CS
InChIInChI=1S/C5H12O3S.3C2H4O2/c6-1-5(2-7,3-8)4-9;3*1-2(3)4/h6-9H,1-4H2;3*1H3,(H,3,4)
InChIKeyUIAVARKMMIYCRC-UHFFFAOYSA-N
MW332.37 g/mol
LogP-0.85
Rot. Bonds4

About acetic acid;2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol

acetic acid;2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol (PubChem CID 173449668) has the molecular formula C11H24O9S and a molecular weight of 332.37 g/mol. Its IUPAC name is acetic acid;2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol.

Molecular Properties

Compound Nameacetic acid;2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol
PubChem CID173449668
Molecular FormulaC11H24O9S
Molecular Weight332.37 g/mol
Exact Mass332.11
IUPAC Nameacetic acid;2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol
SMILESCC(=O)O.CC(=O)O.CC(=O)O.OCC(CO)(CO)CS
InChIInChI=1S/C5H12O3S.3C2H4O2/c6-1-5(2-7,3-8)4-9;3*1-2(3)4/h6-9H,1-4H2;3*1H3,(H,3,4)
InChIKeyUIAVARKMMIYCRC-UHFFFAOYSA-N
XLogP-0.85
TPSA172.59 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.37
LogP ≤ 5-0.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol)
CID 173446571
acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 71338644
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-sulfanylacetic acid)
CID 53442619
2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid
CID 87122527
acetic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 159579214
acetic acid;2,2-bis(hydroxymethyl)propane-1,3-diol;ethoxyethane
CID 174687699
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,2,3-tris(sulfanyl)propanoic acid
CID 18006043
2,2-bis(sulfanylmethyl)pentan-1-ol
CID 19373302
S-[10,10-bis(hydroxymethyl)-11-sulfanylundecyl] ethanethioate
CID 102034172
2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyl-3-sulfanylpropanoic acid
CID 159577471
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-methyl-3-sulfanylpropanoic acid)
CID 173032701
2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-oxobutanoic acid)
CID 160605037

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol?
The IUPAC name of acetic acid;2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol (CID 173449668) is acetic acid;2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol.
What is the SMILES notation for acetic acid;2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol?
The canonical SMILES for acetic acid;2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol is CC(=O)O.CC(=O)O.CC(=O)O.OCC(CO)(CO)CS.
What is the InChIKey of acetic acid;2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol?
The InChIKey is UIAVARKMMIYCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3S.3C2H4O2/c6-1-5(2-7,3-8)4-9;3*1-2(3)4/h6-9H,1-4H2;3*1H3,(H,3,4).
What are the key properties of acetic acid;2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol?
acetic acid;2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol has a molecular weight of 332.37 g/mol, XLogP of -0.85, 4 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol is sourced from PubChem (CID 173449668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).