2-methanethioyl-3-sulfanylidenepropanoic acid

C4H4O2S2 — CID 19101453

IUPAC2-methanethioyl-3-sulfanylidenepropanoic acid
SMILESO=C(O)C(C=S)C=S
InChIInChI=1S/C4H4O2S2/c5-4(6)3(1-7)2-8/h1-3H,(H,5,6)
InChIKeyZXGWUJKIIFPRQU-UHFFFAOYSA-N
MW148.21 g/mol
LogP0.69
Rot. Bonds3

About 2-methanethioyl-3-sulfanylidenepropanoic acid

2-methanethioyl-3-sulfanylidenepropanoic acid (PubChem CID 19101453) has the molecular formula C4H4O2S2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 2-methanethioyl-3-sulfanylidenepropanoic acid.

Molecular Properties

Compound Name2-methanethioyl-3-sulfanylidenepropanoic acid
PubChem CID19101453
Molecular FormulaC4H4O2S2
Molecular Weight148.21 g/mol
Exact Mass147.97
IUPAC Name2-methanethioyl-3-sulfanylidenepropanoic acid
SMILESO=C(O)C(C=S)C=S
InChIInChI=1S/C4H4O2S2/c5-4(6)3(1-7)2-8/h1-3H,(H,5,6)
InChIKeyZXGWUJKIIFPRQU-UHFFFAOYSA-N
XLogP0.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 50.69
H-Bond Donors ≤ 51
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

2-methanethioylbut-3-enoic acid
CID 23199786
2-methanethioylbutanedioic acid
CID 54270659
CID 172775345
CID 172775345
alumane;carboxy(trihydroxy)phosphanium
CID 174760708
2-formylbut-3-enoic acid
CID 87992568
(2R)-2-amino-4-methanethioylpentanedioic acid
CID 87753944
2-hydroxypropanoic acid
CID 87075455
2,3-dihydroxybutanedioic acid;rhodium
CID 88806318
alumane;2,3-dihydroxybutanedioic acid
CID 173001814
azane;(2R,3S)-2,3-dihydroxybutanedioic acid
CID 175972290
CID 175721627
CID 175721627
CID 88745910
CID 88745910

Frequently Asked Questions

What is the IUPAC name of 2-methanethioyl-3-sulfanylidenepropanoic acid?
The IUPAC name of 2-methanethioyl-3-sulfanylidenepropanoic acid (CID 19101453) is 2-methanethioyl-3-sulfanylidenepropanoic acid.
What is the SMILES notation for 2-methanethioyl-3-sulfanylidenepropanoic acid?
The canonical SMILES for 2-methanethioyl-3-sulfanylidenepropanoic acid is O=C(O)C(C=S)C=S.
What is the InChIKey of 2-methanethioyl-3-sulfanylidenepropanoic acid?
The InChIKey is ZXGWUJKIIFPRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O2S2/c5-4(6)3(1-7)2-8/h1-3H,(H,5,6).
What are the key properties of 2-methanethioyl-3-sulfanylidenepropanoic acid?
2-methanethioyl-3-sulfanylidenepropanoic acid has a molecular weight of 148.21 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanethioyl-3-sulfanylidenepropanoic acid is sourced from PubChem (CID 19101453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).