2,2-bis(hydroxymethyl)propane-1,3-diol;tris(propane-1-thiol)

C14H36O4S3 — CID 157069736

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;tris(propane-1-thiol)
SMILESCCCS.CCCS.CCCS.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.3C3H8S/c6-1-5(2-7,3-8)4-9;3*1-2-3-4/h6-9H,1-4H2;3*4H,2-3H2,1H3
InChIKeyACHBFAYADZGZOL-UHFFFAOYSA-N
MW364.64 g/mol
LogP1.92
Rot. Bonds7

About 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(propane-1-thiol)

2,2-bis(hydroxymethyl)propane-1,3-diol;tris(propane-1-thiol) (PubChem CID 157069736) has the molecular formula C14H36O4S3 and a molecular weight of 364.64 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(propane-1-thiol).

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;tris(propane-1-thiol)
PubChem CID157069736
Molecular FormulaC14H36O4S3
Molecular Weight364.64 g/mol
Exact Mass364.18
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;tris(propane-1-thiol)
SMILESCCCS.CCCS.CCCS.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.3C3H8S/c6-1-5(2-7,3-8)4-9;3*1-2-3-4/h6-9H,1-4H2;3*4H,2-3H2,1H3
InChIKeyACHBFAYADZGZOL-UHFFFAOYSA-N
XLogP1.92
TPSA80.92 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.64
LogP ≤ 51.92
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

Propanol, 3,3'-dithiobis[2,2-dimethyl-
CID 549965
Ethanol;bis(3-sulfanylpropan-1-ol);zirconium
CID 18468777
2-[Bis(sulfanyl)-sulfanyloxymethyl]-2-(hydroxymethyl)-1-sulfanylpropane-1,3-diol
CID 21523671
2,2-Bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)propanedithioic acid
CID 22025790
2,2-Bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)butanedithioic acid
CID 22737540
3-(1-Sulfanylpropoxy)-2,2-bis(1-sulfanylpropoxymethyl)propan-1-ol
CID 56984887
3-(3-Sulfanylpropoxy)-2,2-bis(3-sulfanylpropoxymethyl)propan-1-ol
CID 57023727
3-[2-(3-Hydroxypropoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propan-1-ol
CID 58021128
3-[3-(3-Sulfanylpropoxy)-2,2-bis(3-sulfanylpropoxymethyl)propoxy]propan-1-ol
CID 58021129
2-[[2,2-Bis(hydroxymethyl)-3-sulfanylpropoxy]methyl]-2-(sulfanylmethyl)propane-1,3-diol
CID 87063717
2,2-Bis(hydroxymethyl)propane-1,3-diol;dithiolane
CID 87447427
2,2-Bis(hydroxymethyl)propane-1,3-diol;3-(disulfanyl)propanedithioic acid
CID 88516627

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(propane-1-thiol)?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(propane-1-thiol) (CID 157069736) is 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(propane-1-thiol).
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(propane-1-thiol)?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(propane-1-thiol) is CCCS.CCCS.CCCS.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(propane-1-thiol)?
The InChIKey is ACHBFAYADZGZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.3C3H8S/c6-1-5(2-7,3-8)4-9;3*1-2-3-4/h6-9H,1-4H2;3*4H,2-3H2,1H3.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(propane-1-thiol)?
2,2-bis(hydroxymethyl)propane-1,3-diol;tris(propane-1-thiol) has a molecular weight of 364.64 g/mol, XLogP of 1.92, 7 rotatable bonds, 7 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;tris(propane-1-thiol) is sourced from PubChem (CID 157069736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).