3-hydroxypropanethioic S-acid;hydrate

C3H8O3S — CID 174291288

IUPAC3-hydroxypropanethioic S-acid;hydrate
SMILESO.O=C(S)CCO
InChIInChI=1S/C3H6O2S.H2O/c4-2-1-3(5)6;/h4H,1-2H2,(H,5,6);1H2
InChIKeyYRLGHEFCTTYITA-UHFFFAOYSA-N
MW124.16 g/mol
LogP-1.00
Rot. Bonds2

About 3-hydroxypropanethioic S-acid;hydrate

3-hydroxypropanethioic S-acid;hydrate (PubChem CID 174291288) has the molecular formula C3H8O3S and a molecular weight of 124.16 g/mol. Its IUPAC name is 3-hydroxypropanethioic S-acid;hydrate.

Molecular Properties

Compound Name3-hydroxypropanethioic S-acid;hydrate
PubChem CID174291288
Molecular FormulaC3H8O3S
Molecular Weight124.16 g/mol
Exact Mass124.02
IUPAC Name3-hydroxypropanethioic S-acid;hydrate
SMILESO.O=C(S)CCO
InChIInChI=1S/C3H6O2S.H2O/c4-2-1-3(5)6;/h4H,1-2H2,(H,5,6);1H2
InChIKeyYRLGHEFCTTYITA-UHFFFAOYSA-N
XLogP-1.00
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.16
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxybutanethioic S-acid
CID 21407745
pentanethioic S-acid
CID 176730498
carbonothioic O,S-acid;bis(ethane-1,2-diol)
CID 174753400
dodecanethioic S-acid
CID 146673238
methane;pentadecanethioic S-acid
CID 174749462
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);nonanethioic S-acid
CID 121377184
bismuthane;3-hydroxypropanoic acid
CID 173193859
ethanethioic S-acid;2-hydroxyethanethioic S-acid
CID 88655579
3-phosphonopropanethioic S-acid
CID 174946197
3-(methylamino)propanethioic S-acid
CID 90252515
8,8,8-trifluorooctanethioic S-acid
CID 123473867
11-methyldodecanethioic S-acid
CID 172636050

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropanethioic S-acid;hydrate?
The IUPAC name of 3-hydroxypropanethioic S-acid;hydrate (CID 174291288) is 3-hydroxypropanethioic S-acid;hydrate.
What is the SMILES notation for 3-hydroxypropanethioic S-acid;hydrate?
The canonical SMILES for 3-hydroxypropanethioic S-acid;hydrate is O.O=C(S)CCO.
What is the InChIKey of 3-hydroxypropanethioic S-acid;hydrate?
The InChIKey is YRLGHEFCTTYITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2S.H2O/c4-2-1-3(5)6;/h4H,1-2H2,(H,5,6);1H2.
What are the key properties of 3-hydroxypropanethioic S-acid;hydrate?
3-hydroxypropanethioic S-acid;hydrate has a molecular weight of 124.16 g/mol, XLogP of -1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropanethioic S-acid;hydrate is sourced from PubChem (CID 174291288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).