2-hydroxyethanethioic S-acid;propane-1,2,3-triol

C5H12O5S — CID 126740843

IUPAC2-hydroxyethanethioic S-acid;propane-1,2,3-triol
SMILESO=C(S)CO.OCC(O)CO
InChIInChI=1S/C3H8O3.C2H4O2S/c4-1-3(6)2-5;3-1-2(4)5/h3-6H,1-2H2;3H,1H2,(H,4,5)
InChIKeyOZAWOGZSXCJURX-UHFFFAOYSA-N
MW184.21 g/mol
LogP-2.23
Rot. Bonds3

About 2-hydroxyethanethioic S-acid;propane-1,2,3-triol

2-hydroxyethanethioic S-acid;propane-1,2,3-triol (PubChem CID 126740843) has the molecular formula C5H12O5S and a molecular weight of 184.21 g/mol. Its IUPAC name is 2-hydroxyethanethioic S-acid;propane-1,2,3-triol.

Molecular Properties

Compound Name2-hydroxyethanethioic S-acid;propane-1,2,3-triol
PubChem CID126740843
Molecular FormulaC5H12O5S
Molecular Weight184.21 g/mol
Exact Mass184.04
IUPAC Name2-hydroxyethanethioic S-acid;propane-1,2,3-triol
SMILESO=C(S)CO.OCC(O)CO
InChIInChI=1S/C3H8O3.C2H4O2S/c4-1-3(6)2-5;3-1-2(4)5/h3-6H,1-2H2;3H,1H2,(H,4,5)
InChIKeyOZAWOGZSXCJURX-UHFFFAOYSA-N
XLogP-2.23
TPSA97.99 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 5-2.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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propane-1,2,3-triol;urea;hydrate
CID 174420698
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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethanethioic S-acid;propane-1,2,3-triol?
The IUPAC name of 2-hydroxyethanethioic S-acid;propane-1,2,3-triol (CID 126740843) is 2-hydroxyethanethioic S-acid;propane-1,2,3-triol.
What is the SMILES notation for 2-hydroxyethanethioic S-acid;propane-1,2,3-triol?
The canonical SMILES for 2-hydroxyethanethioic S-acid;propane-1,2,3-triol is O=C(S)CO.OCC(O)CO.
What is the InChIKey of 2-hydroxyethanethioic S-acid;propane-1,2,3-triol?
The InChIKey is OZAWOGZSXCJURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3.C2H4O2S/c4-1-3(6)2-5;3-1-2(4)5/h3-6H,1-2H2;3H,1H2,(H,4,5).
What are the key properties of 2-hydroxyethanethioic S-acid;propane-1,2,3-triol?
2-hydroxyethanethioic S-acid;propane-1,2,3-triol has a molecular weight of 184.21 g/mol, XLogP of -2.23, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethanethioic S-acid;propane-1,2,3-triol is sourced from PubChem (CID 126740843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).