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

C8H14O4S4 — CID 22025790

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)propanedithioic acid
SMILESOCC(CO)(CO)CO.S=CC(=S)C(=S)S
InChIInChI=1S/C5H12O4.C3H2S4/c6-1-5(2-7,3-8)4-9;4-1-2(5)3(6)7/h6-9H,1-4H2;1H,(H,6,7)
InChIKeyYAAXVJRKHCDWBQ-UHFFFAOYSA-N
MW302.46 g/mol
LogP-0.44
Rot. Bonds6

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

2,2-bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)propanedithioic acid (PubChem CID 22025790) has the molecular formula C8H14O4S4 and a molecular weight of 302.46 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)propanedithioic acid.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)propanedithioic acid
PubChem CID22025790
Molecular FormulaC8H14O4S4
Molecular Weight302.46 g/mol
Exact Mass301.98
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)propanedithioic acid
SMILESOCC(CO)(CO)CO.S=CC(=S)C(=S)S
InChIInChI=1S/C5H12O4.C3H2S4/c6-1-5(2-7,3-8)4-9;4-1-2(5)3(6)7/h6-9H,1-4H2;1H,(H,6,7)
InChIKeyYAAXVJRKHCDWBQ-UHFFFAOYSA-N
XLogP-0.44
TPSA80.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 5-0.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'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;2,3-bis(sulfanylidene)propanedithioic acid?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)propanedithioic acid (CID 22025790) is 2,2-bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)propanedithioic acid.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)propanedithioic acid?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)propanedithioic acid is OCC(CO)(CO)CO.S=CC(=S)C(=S)S.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)propanedithioic acid?
The InChIKey is YAAXVJRKHCDWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.C3H2S4/c6-1-5(2-7,3-8)4-9;4-1-2(5)3(6)7/h6-9H,1-4H2;1H,(H,6,7).
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)propanedithioic acid?
2,2-bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)propanedithioic acid has a molecular weight of 302.46 g/mol, XLogP of -0.44, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)propanedithioic acid is sourced from PubChem (CID 22025790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).