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

C13H28O12S4 — CID 53442619

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-sulfanylacetic acid)
SMILESO=C(O)CS.O=C(O)CS.O=C(O)CS.O=C(O)CS.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.4C2H4O2S/c6-1-5(2-7,3-8)4-9;4*3-2(4)1-5/h6-9H,1-4H2;4*5H,1H2,(H,3,4)
InChIKeyWKTIINJWBLIZPI-UHFFFAOYSA-N
MW504.62 g/mol
LogP-2.05
Rot. Bonds8

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

2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-sulfanylacetic acid) (PubChem CID 53442619) has the molecular formula C13H28O12S4 and a molecular weight of 504.62 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-sulfanylacetic acid).

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-sulfanylacetic acid)
PubChem CID53442619
Molecular FormulaC13H28O12S4
Molecular Weight504.62 g/mol
Exact Mass504.05
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-sulfanylacetic acid)
SMILESO=C(O)CS.O=C(O)CS.O=C(O)CS.O=C(O)CS.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.4C2H4O2S/c6-1-5(2-7,3-8)4-9;4*3-2(4)1-5/h6-9H,1-4H2;4*5H,1H2,(H,3,4)
InChIKeyWKTIINJWBLIZPI-UHFFFAOYSA-N
XLogP-2.05
TPSA230.12 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 5-2.05
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

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
CID 87122527
2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid;tetrakis(3-sulfanylpropanoic acid)
CID 161360029
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(3-sulfanylpropanoic acid)
CID 161074725
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(butanedioic acid)
CID 173039595
2,2-dimethylpropane-1,3-diol;tetrakis(2-sulfanylacetic acid)
CID 23499730
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-sulfanylbutanoic acid)
CID 161209381
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
CID 57473469
CID 57473469
cobalt;2-sulfanylacetic acid
CID 88801503
manganese;2-sulfanylacetic acid
CID 175094975
2-sulfanylacetic acid;hydrochloride
CID 87316601
ethane-1,2-diol;bis(2-sulfanylacetic acid);hydrate
CID 175262329

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-sulfanylacetic acid)?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-sulfanylacetic acid) (CID 53442619) is 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-sulfanylacetic acid).
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-sulfanylacetic acid)?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-sulfanylacetic acid) is O=C(O)CS.O=C(O)CS.O=C(O)CS.O=C(O)CS.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-sulfanylacetic acid)?
The InChIKey is WKTIINJWBLIZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.4C2H4O2S/c6-1-5(2-7,3-8)4-9;4*3-2(4)1-5/h6-9H,1-4H2;4*5H,1H2,(H,3,4).
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-sulfanylacetic acid)?
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-sulfanylacetic acid) has a molecular weight of 504.62 g/mol, XLogP of -2.05, 8 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-sulfanylacetic acid) is sourced from PubChem (CID 53442619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).