2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid;tetrakis(3-sulfanylpropanoic acid)

C19H40O14S5 — CID 161360029

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid;tetrakis(3-sulfanylpropanoic acid)
SMILESO=C(O)CCS.O=C(O)CCS.O=C(O)CCS.O=C(O)CCS.O=C(O)CS.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.4C3H6O2S.C2H4O2S/c6-1-5(2-7,3-8)4-9;4*4-3(5)1-2-6;3-2(4)1-5/h6-9H,1-4H2;4*6H,1-2H2,(H,4,5);5H,1H2,(H,3,4)
InChIKeyVPAZEVSCBRAKDN-UHFFFAOYSA-N
MW652.85 g/mol
LogP-0.49
Rot. Bonds13

About 2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid;tetrakis(3-sulfanylpropanoic acid)

2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid;tetrakis(3-sulfanylpropanoic acid) (PubChem CID 161360029) has the molecular formula C19H40O14S5 and a molecular weight of 652.85 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid;tetrakis(3-sulfanylpropanoic acid).

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid;tetrakis(3-sulfanylpropanoic acid)
PubChem CID161360029
Molecular FormulaC19H40O14S5
Molecular Weight652.85 g/mol
Exact Mass652.10
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid;tetrakis(3-sulfanylpropanoic acid)
SMILESO=C(O)CCS.O=C(O)CCS.O=C(O)CCS.O=C(O)CCS.O=C(O)CS.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.4C3H6O2S.C2H4O2S/c6-1-5(2-7,3-8)4-9;4*4-3(5)1-2-6;3-2(4)1-5/h6-9H,1-4H2;4*6H,1-2H2,(H,4,5);5H,1H2,(H,3,4)
InChIKeyVPAZEVSCBRAKDN-UHFFFAOYSA-N
XLogP-0.49
TPSA267.42 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.85
LogP ≤ 5-0.49
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid;tetrakis(3-sulfanylpropanoic acid) with MolForge

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Related Compounds

bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(3-sulfanylpropanoic acid)
CID 161074725
2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid
CID 87122527
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-sulfanylacetic acid)
CID 53442619
4-hydroxy-3,3-bis(hydroxymethyl)butanoic acid;3-sulfanylpropanoic acid
CID 162054607
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-sulfanylbutanoic acid)
CID 161209381
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(butanedioic acid)
CID 173039595
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-sulfanylacetic acid);[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 173171267
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(11-sulfanylundecanoic acid)
CID 173129717
bis((hydroxymethyldisulfanyl)methanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid)
CID 158380146
manganese;3-sulfanylpropanoic acid;zinc
CID 161292354
2-butyl-2-ethylpropane-1,3-diol;bis(3-sulfanylpropanoic acid)
CID 87085462
bis(2-(2-hydroxyethyldisulfanyl)ethanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid)
CID 158816599

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid;tetrakis(3-sulfanylpropanoic acid)?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid;tetrakis(3-sulfanylpropanoic acid) (CID 161360029) is 2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid;tetrakis(3-sulfanylpropanoic acid).
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid;tetrakis(3-sulfanylpropanoic acid)?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid;tetrakis(3-sulfanylpropanoic acid) is O=C(O)CCS.O=C(O)CCS.O=C(O)CCS.O=C(O)CCS.O=C(O)CS.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid;tetrakis(3-sulfanylpropanoic acid)?
The InChIKey is VPAZEVSCBRAKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.4C3H6O2S.C2H4O2S/c6-1-5(2-7,3-8)4-9;4*4-3(5)1-2-6;3-2(4)1-5/h6-9H,1-4H2;4*6H,1-2H2,(H,4,5);5H,1H2,(H,3,4).
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid;tetrakis(3-sulfanylpropanoic acid)?
2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid;tetrakis(3-sulfanylpropanoic acid) has a molecular weight of 652.85 g/mol, XLogP of -0.49, 13 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid;tetrakis(3-sulfanylpropanoic acid) is sourced from PubChem (CID 161360029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).