O-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxypropanethioate

C8H16O5S — CID 141169571

IUPACO-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxypropanethioate
SMILESCC(O)C(=S)OCC(CO)(CO)CO
InChIInChI=1S/C8H16O5S/c1-6(12)7(14)13-5-8(2-9,3-10)4-11/h6,9-12H,2-5H2,1H3
InChIKeyQCZVQBFFHOJXKE-UHFFFAOYSA-N
MW224.28 g/mol
LogP-1.33
Rot. Bonds6

About O-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxypropanethioate

O-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxypropanethioate (PubChem CID 141169571) has the molecular formula C8H16O5S and a molecular weight of 224.28 g/mol. Its IUPAC name is O-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxypropanethioate.

Molecular Properties

Compound NameO-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxypropanethioate
PubChem CID141169571
Molecular FormulaC8H16O5S
Molecular Weight224.28 g/mol
Exact Mass224.07
IUPAC NameO-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxypropanethioate
SMILESCC(O)C(=S)OCC(CO)(CO)CO
InChIInChI=1S/C8H16O5S/c1-6(12)7(14)13-5-8(2-9,3-10)4-11/h6,9-12H,2-5H2,1H3
InChIKeyQCZVQBFFHOJXKE-UHFFFAOYSA-N
XLogP-1.33
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 5-1.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxypropanethioate?
The IUPAC name of O-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxypropanethioate (CID 141169571) is O-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxypropanethioate.
What is the SMILES notation for O-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxypropanethioate?
The canonical SMILES for O-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxypropanethioate is CC(O)C(=S)OCC(CO)(CO)CO.
What is the InChIKey of O-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxypropanethioate?
The InChIKey is QCZVQBFFHOJXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O5S/c1-6(12)7(14)13-5-8(2-9,3-10)4-11/h6,9-12H,2-5H2,1H3.
What are the key properties of O-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxypropanethioate?
O-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxypropanethioate has a molecular weight of 224.28 g/mol, XLogP of -1.33, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxypropanethioate is sourced from PubChem (CID 141169571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).