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

C22H48O16S4 — CID 161074725

IUPACbis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(3-sulfanylpropanoic acid)
SMILESO=C(O)CCS.O=C(O)CCS.O=C(O)CCS.O=C(O)CCS.OCC(CO)(CO)CO.OCC(CO)(CO)CO
InChIInChI=1S/2C5H12O4.4C3H6O2S/c2*6-1-5(2-7,3-8)4-9;4*4-3(5)1-2-6/h2*6-9H,1-4H2;4*6H,1-2H2,(H,4,5)
InChIKeyUFCQCGPHHIAZGC-UHFFFAOYSA-N
MW696.88 g/mol
LogP-2.55
Rot. Bonds16

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

bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(3-sulfanylpropanoic acid) (PubChem CID 161074725) has the molecular formula C22H48O16S4 and a molecular weight of 696.88 g/mol. Its IUPAC name is bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(3-sulfanylpropanoic acid).

Molecular Properties

Compound Namebis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(3-sulfanylpropanoic acid)
PubChem CID161074725
Molecular FormulaC22H48O16S4
Molecular Weight696.88 g/mol
Exact Mass696.18
IUPAC Namebis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(3-sulfanylpropanoic acid)
SMILESO=C(O)CCS.O=C(O)CCS.O=C(O)CCS.O=C(O)CCS.OCC(CO)(CO)CO.OCC(CO)(CO)CO
InChIInChI=1S/2C5H12O4.4C3H6O2S/c2*6-1-5(2-7,3-8)4-9;4*4-3(5)1-2-6/h2*6-9H,1-4H2;4*6H,1-2H2,(H,4,5)
InChIKeyUFCQCGPHHIAZGC-UHFFFAOYSA-N
XLogP-2.55
TPSA311.04 Ų
H-Bond Donors16
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.88
LogP ≤ 5-2.55
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid;tetrakis(3-sulfanylpropanoic acid)
CID 161360029
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
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(11-sulfanylundecanoic acid)
CID 173129717
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
manganese;3-sulfanylpropanoic acid;zinc
CID 161292354
2-butyl-2-ethylpropane-1,3-diol;bis(3-sulfanylpropanoic acid)
CID 87085462
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
disodium;3-sulfanylpropanoic acid;carbonate
CID 174941385
propane-1,1,1-triol;3-sulfanylpropanoic acid
CID 175765439

Frequently Asked Questions

What is the IUPAC name of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(3-sulfanylpropanoic acid)?
The IUPAC name of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(3-sulfanylpropanoic acid) (CID 161074725) is bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(3-sulfanylpropanoic acid).
What is the SMILES notation for bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(3-sulfanylpropanoic acid)?
The canonical SMILES for bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(3-sulfanylpropanoic acid) is O=C(O)CCS.O=C(O)CCS.O=C(O)CCS.O=C(O)CCS.OCC(CO)(CO)CO.OCC(CO)(CO)CO.
What is the InChIKey of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(3-sulfanylpropanoic acid)?
The InChIKey is UFCQCGPHHIAZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H12O4.4C3H6O2S/c2*6-1-5(2-7,3-8)4-9;4*4-3(5)1-2-6/h2*6-9H,1-4H2;4*6H,1-2H2,(H,4,5).
What are the key properties of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(3-sulfanylpropanoic acid)?
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(3-sulfanylpropanoic acid) has a molecular weight of 696.88 g/mol, XLogP of -2.55, 16 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(3-sulfanylpropanoic acid) is sourced from PubChem (CID 161074725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).