propane-1,1,1-triol;3-sulfanylpropanoic acid

C6H14O5S — CID 175765439

IUPACpropane-1,1,1-triol;3-sulfanylpropanoic acid
SMILESCCC(O)(O)O.O=C(O)CCS
InChIInChI=1S/C3H8O3.C3H6O2S/c1-2-3(4,5)6;4-3(5)1-2-6/h4-6H,2H2,1H3;6H,1-2H2,(H,4,5)
InChIKeyGASSOCCMSVMGAM-UHFFFAOYSA-N
MW198.24 g/mol
LogP-0.58
Rot. Bonds3

About propane-1,1,1-triol;3-sulfanylpropanoic acid

propane-1,1,1-triol;3-sulfanylpropanoic acid (PubChem CID 175765439) has the molecular formula C6H14O5S and a molecular weight of 198.24 g/mol. Its IUPAC name is propane-1,1,1-triol;3-sulfanylpropanoic acid.

Molecular Properties

Compound Namepropane-1,1,1-triol;3-sulfanylpropanoic acid
PubChem CID175765439
Molecular FormulaC6H14O5S
Molecular Weight198.24 g/mol
Exact Mass198.06
IUPAC Namepropane-1,1,1-triol;3-sulfanylpropanoic acid
SMILESCCC(O)(O)O.O=C(O)CCS
InChIInChI=1S/C3H8O3.C3H6O2S/c1-2-3(4,5)6;4-3(5)1-2-6/h4-6H,2H2,1H3;6H,1-2H2,(H,4,5)
InChIKeyGASSOCCMSVMGAM-UHFFFAOYSA-N
XLogP-0.58
TPSA97.99 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 5-0.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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butan-1-ol;bis(3-sulfanylpropanoic acid)
CID 175949702
2-butyl-2-ethylpropane-1,3-diol;bis(3-sulfanylpropanoic acid)
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disodium;3-sulfanylpropanoic acid;carbonate
CID 174941385
1-aminopropane-1,1-diol;butanedioic acid
CID 175193728
tris(3-(aziridin-1-yl)propanoic acid);propane-1,1,1-triol
CID 22071895
2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid;tetrakis(3-sulfanylpropanoic acid)
CID 161360029
4-hydroxy-3,3-bis(hydroxymethyl)butanoic acid;3-sulfanylpropanoic acid
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CID 18462839
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Frequently Asked Questions

What is the IUPAC name of propane-1,1,1-triol;3-sulfanylpropanoic acid?
The IUPAC name of propane-1,1,1-triol;3-sulfanylpropanoic acid (CID 175765439) is propane-1,1,1-triol;3-sulfanylpropanoic acid.
What is the SMILES notation for propane-1,1,1-triol;3-sulfanylpropanoic acid?
The canonical SMILES for propane-1,1,1-triol;3-sulfanylpropanoic acid is CCC(O)(O)O.O=C(O)CCS.
What is the InChIKey of propane-1,1,1-triol;3-sulfanylpropanoic acid?
The InChIKey is GASSOCCMSVMGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3.C3H6O2S/c1-2-3(4,5)6;4-3(5)1-2-6/h4-6H,2H2,1H3;6H,1-2H2,(H,4,5).
What are the key properties of propane-1,1,1-triol;3-sulfanylpropanoic acid?
propane-1,1,1-triol;3-sulfanylpropanoic acid has a molecular weight of 198.24 g/mol, XLogP of -0.58, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,1,1-triol;3-sulfanylpropanoic acid is sourced from PubChem (CID 175765439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).