3-sulfanylidenepropanoate

C3H3O2S- — CID 22288105

IUPAC3-sulfanylidenepropanoate
SMILESO=C([O-])CC=S
InChIInChI=1S/C3H4O2S/c4-3(5)1-2-6/h2H,1H2,(H,4,5)/p-1
InChIKeyNDLXTPYUDOWRQI-UHFFFAOYSA-M
MW103.12 g/mol
LogP-0.87
Rot. Bonds2

About 3-sulfanylidenepropanoate

3-sulfanylidenepropanoate (PubChem CID 22288105) has the molecular formula C3H3O2S- and a molecular weight of 103.12 g/mol. Its IUPAC name is 3-sulfanylidenepropanoate.

Molecular Properties

Compound Name3-sulfanylidenepropanoate
PubChem CID22288105
Molecular FormulaC3H3O2S-
Molecular Weight103.12 g/mol
Exact Mass102.99
IUPAC Name3-sulfanylidenepropanoate
SMILESO=C([O-])CC=S
InChIInChI=1S/C3H4O2S/c4-3(5)1-2-6/h2H,1H2,(H,4,5)/p-1
InChIKeyNDLXTPYUDOWRQI-UHFFFAOYSA-M
XLogP-0.87
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.12
LogP ≤ 5-0.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

sodium 6,8-bis(sulfanylidene)octanoate
CID 23697507
azanium but-3-enoate
CID 87111540
(E)-6-oxohept-3-enedioate
CID 22057616
(E)-2-oxohex-3-enedioate
CID 25245156
sodium hexa-3,5-dienoate
CID 74086378
2-hydroxyacetate
CID 5460308
N-formyl-N-methyl-3-sulfanylidenepropanamide
CID 123392324
sodium (3E,5E)-hepta-3,5-dienoate
CID 102011094
phosphanylphosphanium acetate
CID 162334335
copper(1+);propanoate
CID 22149607
bis(praseodymium(3+));tris(propanedioate)
CID 159601608
propanoate;hydrate
CID 19032208

Frequently Asked Questions

What is the IUPAC name of 3-sulfanylidenepropanoate?
The IUPAC name of 3-sulfanylidenepropanoate (CID 22288105) is 3-sulfanylidenepropanoate.
What is the SMILES notation for 3-sulfanylidenepropanoate?
The canonical SMILES for 3-sulfanylidenepropanoate is O=C([O-])CC=S.
What is the InChIKey of 3-sulfanylidenepropanoate?
The InChIKey is NDLXTPYUDOWRQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H4O2S/c4-3(5)1-2-6/h2H,1H2,(H,4,5)/p-1.
What are the key properties of 3-sulfanylidenepropanoate?
3-sulfanylidenepropanoate has a molecular weight of 103.12 g/mol, XLogP of -0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylidenepropanoate is sourced from PubChem (CID 22288105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).