2-ethyl-2-(hydroxymethyl)propane-1,3-diol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid

C12H26O9S — CID 157469832

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid
SMILESCCC(CO)(CO)CO.O=C(S)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O6S.C6H14O3/c7-1-2(8)3(9)4(10)5(11)6(12)13;1-2-6(3-7,4-8)5-9/h2-5,7-11H,1H2,(H,12,13);7-9H,2-5H2,1H3/t2-,3-,4+,5-;/m1./s1
InChIKeyBUXCNACWOGHWHV-JJKGCWMISA-N
MW346.40 g/mol
LogP-3.76
Rot. Bonds9

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid (PubChem CID 157469832) has the molecular formula C12H26O9S and a molecular weight of 346.40 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid.

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid
PubChem CID157469832
Molecular FormulaC12H26O9S
Molecular Weight346.40 g/mol
Exact Mass346.13
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid
SMILESCCC(CO)(CO)CO.O=C(S)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O6S.C6H14O3/c7-1-2(8)3(9)4(10)5(11)6(12)13;1-2-6(3-7,4-8)5-9/h2-5,7-11H,1H2,(H,12,13);7-9H,2-5H2,1H3/t2-,3-,4+,5-;/m1./s1
InChIKeyBUXCNACWOGHWHV-JJKGCWMISA-N
XLogP-3.76
TPSA178.91 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.40
LogP ≤ 5-3.76
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid
CID 141273076
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid
CID 87079086
butane-1,2,3,4-tetrol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 18956858
2,2-bis(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CID 87333219
pentacosazinc;tridecakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 173246066
(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one
CID 122415477
(4R,5S,6R)-4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one
CID 89221826
3,4,5,6,7-pentahydroxyheptan-2-one;hydrate
CID 174796405
dizinc;tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 175791936
3,4,5,6,7,8-hexahydroxyoctan-2-one
CID 88547731
ethyl (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218813
(4R,5R,6S,7R,8R)-4,5,6,7,8,9-hexahydroxy-2,2-dimethylnonan-3-one
CID 58201993

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid (CID 157469832) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid.
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid is CCC(CO)(CO)CO.O=C(S)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid?
The InChIKey is BUXCNACWOGHWHV-JJKGCWMISA-N. The full InChI is InChI=1S/C6H12O6S.C6H14O3/c7-1-2(8)3(9)4(10)5(11)6(12)13;1-2-6(3-7,4-8)5-9/h2-5,7-11H,1H2,(H,12,13);7-9H,2-5H2,1H3/t2-,3-,4+,5-;/m1./s1.
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid has a molecular weight of 346.40 g/mol, XLogP of -3.76, 9 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid is sourced from PubChem (CID 157469832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).