bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-methyl-3-sulfanylpropanoic acid)

C34H72O20S6 — CID 173032701

IUPACbis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-methyl-3-sulfanylpropanoic acid)
SMILESCC(CS)C(=O)O.CC(CS)C(=O)O.CC(CS)C(=O)O.CC(CS)C(=O)O.CC(CS)C(=O)O.CC(CS)C(=O)O.OCC(CO)(CO)CO.OCC(CO)(CO)CO
InChIInChI=1S/2C5H12O4.6C4H8O2S/c2*6-1-5(2-7,3-8)4-9;6*1-3(2-7)4(5)6/h2*6-9H,1-4H2;6*3,7H,2H2,1H3,(H,5,6)
InChIKeyLMOFCSXHRZJJRV-UHFFFAOYSA-N
MW993.33 g/mol
LogP-0.29
Rot. Bonds20

About bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-methyl-3-sulfanylpropanoic acid)

bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-methyl-3-sulfanylpropanoic acid) (PubChem CID 173032701) has the molecular formula C34H72O20S6 and a molecular weight of 993.33 g/mol. Its IUPAC name is bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-methyl-3-sulfanylpropanoic acid).

Molecular Properties

Compound Namebis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-methyl-3-sulfanylpropanoic acid)
PubChem CID173032701
Molecular FormulaC34H72O20S6
Molecular Weight993.33 g/mol
Exact Mass992.29
IUPAC Namebis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-methyl-3-sulfanylpropanoic acid)
SMILESCC(CS)C(=O)O.CC(CS)C(=O)O.CC(CS)C(=O)O.CC(CS)C(=O)O.CC(CS)C(=O)O.CC(CS)C(=O)O.OCC(CO)(CO)CO.OCC(CO)(CO)CO
InChIInChI=1S/2C5H12O4.6C4H8O2S/c2*6-1-5(2-7,3-8)4-9;6*1-3(2-7)4(5)6/h2*6-9H,1-4H2;6*3,7H,2H2,1H3,(H,5,6)
InChIKeyLMOFCSXHRZJJRV-UHFFFAOYSA-N
XLogP-0.29
TPSA385.64 Ų
H-Bond Donors20
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.33
LogP ≤ 5-0.29
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-methyl-3-sulfanylpropanoic acid)?
The IUPAC name of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-methyl-3-sulfanylpropanoic acid) (CID 173032701) is bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-methyl-3-sulfanylpropanoic acid).
What is the SMILES notation for bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-methyl-3-sulfanylpropanoic acid)?
The canonical SMILES for bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-methyl-3-sulfanylpropanoic acid) is CC(CS)C(=O)O.CC(CS)C(=O)O.CC(CS)C(=O)O.CC(CS)C(=O)O.CC(CS)C(=O)O.CC(CS)C(=O)O.OCC(CO)(CO)CO.OCC(CO)(CO)CO.
What is the InChIKey of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-methyl-3-sulfanylpropanoic acid)?
The InChIKey is LMOFCSXHRZJJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H12O4.6C4H8O2S/c2*6-1-5(2-7,3-8)4-9;6*1-3(2-7)4(5)6/h2*6-9H,1-4H2;6*3,7H,2H2,1H3,(H,5,6).
What are the key properties of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-methyl-3-sulfanylpropanoic acid)?
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-methyl-3-sulfanylpropanoic acid) has a molecular weight of 993.33 g/mol, XLogP of -0.29, 20 rotatable bonds, 20 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-methyl-3-sulfanylpropanoic acid) is sourced from PubChem (CID 173032701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).