2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,2,3-tris(sulfanyl)propanoic acid

C9H20O5S3 — CID 18006043

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,2,3-tris(sulfanyl)propanoic acid
SMILESCCC(CO)(CO)CO.O=C(O)C(S)(S)CS
InChIInChI=1S/C6H14O3.C3H6O2S3/c1-2-6(3-7,4-8)5-9;4-2(5)3(7,8)1-6/h7-9H,2-5H2,1H3;6-8H,1H2,(H,4,5)
InChIKeyFUPVGGPYDZJKRV-UHFFFAOYSA-N
MW304.46 g/mol
LogP-0.08
Rot. Bonds6

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,2,3-tris(sulfanyl)propanoic acid

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,2,3-tris(sulfanyl)propanoic acid (PubChem CID 18006043) has the molecular formula C9H20O5S3 and a molecular weight of 304.46 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,2,3-tris(sulfanyl)propanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,2,3-tris(sulfanyl)propanoic acid
PubChem CID18006043
Molecular FormulaC9H20O5S3
Molecular Weight304.46 g/mol
Exact Mass304.05
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,2,3-tris(sulfanyl)propanoic acid
SMILESCCC(CO)(CO)CO.O=C(O)C(S)(S)CS
InChIInChI=1S/C6H14O3.C3H6O2S3/c1-2-6(3-7,4-8)5-9;4-2(5)3(7,8)1-6/h7-9H,2-5H2,1H3;6-8H,1H2,(H,4,5)
InChIKeyFUPVGGPYDZJKRV-UHFFFAOYSA-N
XLogP-0.08
TPSA97.99 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.46
LogP ≤ 5-0.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 71338644
CID 161277125
CID 161277125
(E)-but-2-enedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 21315665
tris((Z)-but-2-enoic acid);2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 160565232
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane
CID 159142277
alumane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 175039702
acetic acid;2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol
CID 173449668
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-sulfanylacetate);tris(trimethylstannanylium)
CID 163589674
3,3-bis(hydroxymethyl)pentanoic acid
CID 123622659
3-ethyl-3-(hydroxymethyl)pentanoic acid
CID 18509345
ethene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 88683214
CID 87987203
CID 87987203

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,2,3-tris(sulfanyl)propanoic acid?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,2,3-tris(sulfanyl)propanoic acid (CID 18006043) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,2,3-tris(sulfanyl)propanoic acid.
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,2,3-tris(sulfanyl)propanoic acid?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,2,3-tris(sulfanyl)propanoic acid is CCC(CO)(CO)CO.O=C(O)C(S)(S)CS.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,2,3-tris(sulfanyl)propanoic acid?
The InChIKey is FUPVGGPYDZJKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.C3H6O2S3/c1-2-6(3-7,4-8)5-9;4-2(5)3(7,8)1-6/h7-9H,2-5H2,1H3;6-8H,1H2,(H,4,5).
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,2,3-tris(sulfanyl)propanoic acid?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,2,3-tris(sulfanyl)propanoic acid has a molecular weight of 304.46 g/mol, XLogP of -0.08, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,2,3-tris(sulfanyl)propanoic acid is sourced from PubChem (CID 18006043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).