2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-sulfanylacetate);tris(trimethylstannanylium)

C21H50O9S3Sn3 — CID 163589674

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-sulfanylacetate);tris(trimethylstannanylium)
SMILESCCC(CO)(CO)CO.C[Sn+](C)C.C[Sn+](C)C.C[Sn+](C)C.O=C([O-])CS.O=C([O-])CS.O=C([O-])CS
InChIInChI=1S/C6H14O3.3C2H4O2S.9CH3.3Sn/c1-2-6(3-7,4-8)5-9;3*3-2(4)1-5;;;;;;;;;;;;/h7-9H,2-5H2,1H3;3*5H,1H2,(H,3,4);9*1H3;;;/q;;;;;;;;;;;;;3*+1/p-3
InChIKeyGOLXHEARTJHWTO-UHFFFAOYSA-K
MW898.96 g/mol
LogP-0.53
Rot. Bonds7

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-sulfanylacetate);tris(trimethylstannanylium)

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-sulfanylacetate);tris(trimethylstannanylium) (PubChem CID 163589674) has the molecular formula C21H50O9S3Sn3 and a molecular weight of 898.96 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-sulfanylacetate);tris(trimethylstannanylium).

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-sulfanylacetate);tris(trimethylstannanylium)
PubChem CID163589674
Molecular FormulaC21H50O9S3Sn3
Molecular Weight898.96 g/mol
Exact Mass901.97
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-sulfanylacetate);tris(trimethylstannanylium)
SMILESCCC(CO)(CO)CO.C[Sn+](C)C.C[Sn+](C)C.C[Sn+](C)C.O=C([O-])CS.O=C([O-])CS.O=C([O-])CS
InChIInChI=1S/C6H14O3.3C2H4O2S.9CH3.3Sn/c1-2-6(3-7,4-8)5-9;3*3-2(4)1-5;;;;;;;;;;;;/h7-9H,2-5H2,1H3;3*5H,1H2,(H,3,4);9*1H3;;;/q;;;;;;;;;;;;;3*+1/p-3
InChIKeyGOLXHEARTJHWTO-UHFFFAOYSA-K
XLogP-0.53
TPSA181.08 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.96
LogP ≤ 5-0.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 71338644
disodium;3,4-diethylhexane-3,4-diol;bis(2-sulfanylacetate)
CID 174650042
alumane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 175039702
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane
CID 159142277
2-ethyl-2-(hydroxymethyl)propane-1,3-diol trinitrate
CID 23002731
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,2,3-tris(sulfanyl)propanoic acid
CID 18006043
ethene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 88683214
CID 87987203
CID 87987203
azanium 2-sulfanylacetate
CID 21534
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid
CID 159069506
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid
CID 87346314
(E)-but-2-enedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 21315665

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-sulfanylacetate);tris(trimethylstannanylium)?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-sulfanylacetate);tris(trimethylstannanylium) (CID 163589674) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-sulfanylacetate);tris(trimethylstannanylium).
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-sulfanylacetate);tris(trimethylstannanylium)?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-sulfanylacetate);tris(trimethylstannanylium) is CCC(CO)(CO)CO.C[Sn+](C)C.C[Sn+](C)C.C[Sn+](C)C.O=C([O-])CS.O=C([O-])CS.O=C([O-])CS.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-sulfanylacetate);tris(trimethylstannanylium)?
The InChIKey is GOLXHEARTJHWTO-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H14O3.3C2H4O2S.9CH3.3Sn/c1-2-6(3-7,4-8)5-9;3*3-2(4)1-5;;;;;;;;;;;;/h7-9H,2-5H2,1H3;3*5H,1H2,(H,3,4);9*1H3;;;/q;;;;;;;;;;;;;3*+1/p-3.
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-sulfanylacetate);tris(trimethylstannanylium)?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-sulfanylacetate);tris(trimethylstannanylium) has a molecular weight of 898.96 g/mol, XLogP of -0.53, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-sulfanylacetate);tris(trimethylstannanylium) is sourced from PubChem (CID 163589674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).