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

C9H16O4S4 — CID 22737540

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)butanedithioic acid
SMILESCC(=S)C(=S)C(=S)S.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C4H4S4/c6-1-5(2-7,3-8)4-9;1-2(5)3(6)4(7)8/h6-9H,1-4H2;1H3,(H,7,8)
InChIKeyDXSACHXOGBVMEN-UHFFFAOYSA-N
MW316.49 g/mol
LogP-0.05
Rot. Bonds6

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

2,2-bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)butanedithioic acid (PubChem CID 22737540) has the molecular formula C9H16O4S4 and a molecular weight of 316.49 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)butanedithioic acid.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)butanedithioic acid
PubChem CID22737540
Molecular FormulaC9H16O4S4
Molecular Weight316.49 g/mol
Exact Mass315.99
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)butanedithioic acid
SMILESCC(=S)C(=S)C(=S)S.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C4H4S4/c6-1-5(2-7,3-8)4-9;1-2(5)3(6)4(7)8/h6-9H,1-4H2;1H3,(H,7,8)
InChIKeyDXSACHXOGBVMEN-UHFFFAOYSA-N
XLogP-0.05
TPSA80.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 5-0.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,2-Bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)hexanedithioic acid
CID 21801103
2,2-Bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)pentanedithioic acid
CID 21801108
2,2-Bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)propanedithioic acid
CID 22025790
[3-Hydroxy-2,2-bis(hydroxymethyl)propoxy] 3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,2,3,3-tetrakis(sulfanyl)propanedithioate
CID 53782400
O-[2-(butanethioyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] butanethioate
CID 54537853
3-[3-Hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,2-bis(sulfanyl)propanedithioic acid
CID 87089199
2,2-Bis(hydroxymethyl)propane-1,3-diol;3-(disulfanyl)propanedithioic acid
CID 88516627
2,2-Bis(hydroxymethyl)propane-1,3-diol;ethoxymethanedithioic acid
CID 88779973
2-[Bis(sulfanyl)-sulfanyloxymethyl]-2-(hydroxymethyl)-1,1-bis(sulfanyl)propane-1,3-diol
CID 89654939
2-(Hydroxymethyl)-2-[3,3,3-tris(sulfanyl)propoxymethyl]propane-1,3-diol
CID 90122423
O-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2-dimethylpropanethioate
CID 140018453
O-[2-(hydroxymethyl)-3-propanethioyloxy-2-(propanethioyloxymethyl)propyl] propanethioate
CID 140097895

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)butanedithioic acid?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)butanedithioic acid (CID 22737540) is 2,2-bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)butanedithioic acid.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)butanedithioic acid?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)butanedithioic acid is CC(=S)C(=S)C(=S)S.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)butanedithioic acid?
The InChIKey is DXSACHXOGBVMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.C4H4S4/c6-1-5(2-7,3-8)4-9;1-2(5)3(6)4(7)8/h6-9H,1-4H2;1H3,(H,7,8).
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)butanedithioic acid?
2,2-bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)butanedithioic acid has a molecular weight of 316.49 g/mol, XLogP of -0.05, 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)butanedithioic acid is sourced from PubChem (CID 22737540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).