2,2-dimethylpropane-1,3-diol;tetrakis(2-sulfanylacetic acid)

C13H28O10S4 — CID 23499730

IUPAC2,2-dimethylpropane-1,3-diol;tetrakis(2-sulfanylacetic acid)
SMILESCC(C)(CO)CO.O=C(O)CS.O=C(O)CS.O=C(O)CS.O=C(O)CS
InChIInChI=1S/C5H12O2.4C2H4O2S/c1-5(2,3-6)4-7;4*3-2(4)1-5/h6-7H,3-4H2,1-2H3;4*5H,1H2,(H,3,4)
InChIKeyYCXKKDVJEYUIHS-UHFFFAOYSA-N
MW472.63 g/mol
LogP0.00
Rot. Bonds6

About 2,2-dimethylpropane-1,3-diol;tetrakis(2-sulfanylacetic acid)

2,2-dimethylpropane-1,3-diol;tetrakis(2-sulfanylacetic acid) (PubChem CID 23499730) has the molecular formula C13H28O10S4 and a molecular weight of 472.63 g/mol. Its IUPAC name is 2,2-dimethylpropane-1,3-diol;tetrakis(2-sulfanylacetic acid).

Molecular Properties

Compound Name2,2-dimethylpropane-1,3-diol;tetrakis(2-sulfanylacetic acid)
PubChem CID23499730
Molecular FormulaC13H28O10S4
Molecular Weight472.63 g/mol
Exact Mass472.06
IUPAC Name2,2-dimethylpropane-1,3-diol;tetrakis(2-sulfanylacetic acid)
SMILESCC(C)(CO)CO.O=C(O)CS.O=C(O)CS.O=C(O)CS.O=C(O)CS
InChIInChI=1S/C5H12O2.4C2H4O2S/c1-5(2,3-6)4-7;4*3-2(4)1-5/h6-7H,3-4H2,1-2H3;4*5H,1H2,(H,3,4)
InChIKeyYCXKKDVJEYUIHS-UHFFFAOYSA-N
XLogP0.00
TPSA189.66 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 50.00
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropane;ethane-1,2-diol;bis(2-sulfanylacetic acid)
CID 174575627
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
2,2-dimethylpropane-1,3-diol;3-oxobutanoic acid
CID 121332471
benzene;2,2-dimethylpropane-1,3-diol
CID 162098096
2,2-dimethylpropane-1,3-diol;hydrobromide
CID 162005939
cobalt;2-sulfanylacetic acid
CID 88801503
2-sulfanylacetic acid;hydrochloride
CID 87316601
manganese;2-sulfanylacetic acid
CID 175094975
2,2-dimethylpropane-1,3-diol;dihydrochloride
CID 172807554
CID 57473469
CID 57473469
CID 87364467
CID 87364467

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane-1,3-diol;tetrakis(2-sulfanylacetic acid)?
The IUPAC name of 2,2-dimethylpropane-1,3-diol;tetrakis(2-sulfanylacetic acid) (CID 23499730) is 2,2-dimethylpropane-1,3-diol;tetrakis(2-sulfanylacetic acid).
What is the SMILES notation for 2,2-dimethylpropane-1,3-diol;tetrakis(2-sulfanylacetic acid)?
The canonical SMILES for 2,2-dimethylpropane-1,3-diol;tetrakis(2-sulfanylacetic acid) is CC(C)(CO)CO.O=C(O)CS.O=C(O)CS.O=C(O)CS.O=C(O)CS.
What is the InChIKey of 2,2-dimethylpropane-1,3-diol;tetrakis(2-sulfanylacetic acid)?
The InChIKey is YCXKKDVJEYUIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2.4C2H4O2S/c1-5(2,3-6)4-7;4*3-2(4)1-5/h6-7H,3-4H2,1-2H3;4*5H,1H2,(H,3,4).
What are the key properties of 2,2-dimethylpropane-1,3-diol;tetrakis(2-sulfanylacetic acid)?
2,2-dimethylpropane-1,3-diol;tetrakis(2-sulfanylacetic acid) has a molecular weight of 472.63 g/mol, XLogP of 0.00, 6 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane-1,3-diol;tetrakis(2-sulfanylacetic acid) is sourced from PubChem (CID 23499730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).