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

C7H16O6S — CID 87122527

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid
SMILESO=C(O)CS.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C2H4O2S/c6-1-5(2-7,3-8)4-9;3-2(4)1-5/h6-9H,1-4H2;5H,1H2,(H,3,4)
InChIKeyBVQWCCFXOOZKCX-UHFFFAOYSA-N
MW228.27 g/mol
LogP-2.06
Rot. Bonds5

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

2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid (PubChem CID 87122527) has the molecular formula C7H16O6S and a molecular weight of 228.27 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid
PubChem CID87122527
Molecular FormulaC7H16O6S
Molecular Weight228.27 g/mol
Exact Mass228.07
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid
SMILESO=C(O)CS.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C2H4O2S/c6-1-5(2-7,3-8)4-9;3-2(4)1-5/h6-9H,1-4H2;5H,1H2,(H,3,4)
InChIKeyBVQWCCFXOOZKCX-UHFFFAOYSA-N
XLogP-2.06
TPSA118.22 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.27
LogP ≤ 5-2.06
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

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;tetrakis(3-sulfanylpropanoic acid)
CID 161360029
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(3-sulfanylpropanoic acid)
CID 161074725
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(butanedioic acid)
CID 173039595
2,2-dimethylpropane-1,3-diol;tetrakis(2-sulfanylacetic acid)
CID 23499730
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-sulfanylbutanoic acid)
CID 161209381
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-sulfanylacetic acid);[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 173171267
CID 57473469
CID 57473469
2-sulfanylacetic acid;hydrochloride
CID 87316601
manganese;2-sulfanylacetic acid
CID 175094975
cobalt;2-sulfanylacetic acid
CID 88801503
acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol)
CID 173446571

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid (CID 87122527) is 2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid is O=C(O)CS.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid?
The InChIKey is BVQWCCFXOOZKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.C2H4O2S/c6-1-5(2-7,3-8)4-9;3-2(4)1-5/h6-9H,1-4H2;5H,1H2,(H,3,4).
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid?
2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid has a molecular weight of 228.27 g/mol, XLogP of -2.06, 5 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-sulfanylacetic acid is sourced from PubChem (CID 87122527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).