S-hydroxy propanethioate

C3H6O2S — CID 173150014

IUPACS-hydroxy propanethioate
SMILESCCC(=O)SO
InChIInChI=1S/C3H6O2S/c1-2-3(4)6-5/h5H,2H2,1H3
InChIKeyMBOHKJJVSFHXHW-UHFFFAOYSA-N
MW106.15 g/mol
LogP1.13
Rot. Bonds1

About S-hydroxy propanethioate

S-hydroxy propanethioate (PubChem CID 173150014) has the molecular formula C3H6O2S and a molecular weight of 106.15 g/mol. Its IUPAC name is S-hydroxy propanethioate.

Molecular Properties

Compound NameS-hydroxy propanethioate
PubChem CID173150014
Molecular FormulaC3H6O2S
Molecular Weight106.15 g/mol
Exact Mass106.01
IUPAC NameS-hydroxy propanethioate
SMILESCCC(=O)SO
InChIInChI=1S/C3H6O2S/c1-2-3(4)6-5/h5H,2H2,1H3
InChIKeyMBOHKJJVSFHXHW-UHFFFAOYSA-N
XLogP1.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.15
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-chloro propanethioate
CID 23617897
S-(methylamino) propanethioate
CID 123915955
S-tert-butyl propanethioate
CID 10374582
CID 22966943
CID 22966943
methane;propanamide
CID 160666730
octane;sulfanediol
CID 158810031
S-(2-hydroxyethyl) propanethioate;yttrium
CID 58831429
guanidine;propanamide
CID 158320139
propanamide;hydrate;hydrochloride
CID 19791604
acetic acid;sulfanediol
CID 87083890
N-hydroxysulfanylpropanamide
CID 88728130
S-[2-(methylamino)-2-oxoethyl] propanethioate
CID 11708108

Frequently Asked Questions

What is the IUPAC name of S-hydroxy propanethioate?
The IUPAC name of S-hydroxy propanethioate (CID 173150014) is S-hydroxy propanethioate.
What is the SMILES notation for S-hydroxy propanethioate?
The canonical SMILES for S-hydroxy propanethioate is CCC(=O)SO.
What is the InChIKey of S-hydroxy propanethioate?
The InChIKey is MBOHKJJVSFHXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2S/c1-2-3(4)6-5/h5H,2H2,1H3.
What are the key properties of S-hydroxy propanethioate?
S-hydroxy propanethioate has a molecular weight of 106.15 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-hydroxy propanethioate is sourced from PubChem (CID 173150014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).