2-sulfanylacetic acid;2-sulfanylbutanoic acid

C6H12O4S2 — CID 87126143

IUPAC2-sulfanylacetic acid;2-sulfanylbutanoic acid
SMILESCCC(S)C(=O)O.O=C(O)CS
InChIInChI=1S/C4H8O2S.C2H4O2S/c1-2-3(7)4(5)6;3-2(4)1-5/h3,7H,2H2,1H3,(H,5,6);5H,1H2,(H,3,4)
InChIKeyRSXFDQGJDHPCOL-UHFFFAOYSA-N
MW212.29 g/mol
LogP0.78
Rot. Bonds3

About 2-sulfanylacetic acid;2-sulfanylbutanoic acid

2-sulfanylacetic acid;2-sulfanylbutanoic acid (PubChem CID 87126143) has the molecular formula C6H12O4S2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-sulfanylacetic acid;2-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-sulfanylacetic acid;2-sulfanylbutanoic acid
PubChem CID87126143
Molecular FormulaC6H12O4S2
Molecular Weight212.29 g/mol
Exact Mass212.02
IUPAC Name2-sulfanylacetic acid;2-sulfanylbutanoic acid
SMILESCCC(S)C(=O)O.O=C(O)CS
InChIInChI=1S/C4H8O2S.C2H4O2S/c1-2-3(7)4(5)6;3-2(4)1-5/h3,7H,2H2,1H3,(H,5,6);5H,1H2,(H,3,4)
InChIKeyRSXFDQGJDHPCOL-UHFFFAOYSA-N
XLogP0.78
TPSA74.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-sulfanylbutanoic acid
CID 159730662
2-sulfanylacetic acid;1-sulfanylethanol
CID 87683546
butane-1,1-dithiol;bis(2-sulfanylacetic acid)
CID 159854411
4-ethyl-2-sulfanylhexanoic acid
CID 62314700
2-oxo-3-sulfanylpentanoic acid
CID 19937134
CID 57473469
CID 57473469
cobalt;2-sulfanylacetic acid
CID 88801503
manganese;2-sulfanylacetic acid
CID 175094975
2-sulfanylacetic acid;hydrochloride
CID 87316601
propanoic acid;bis(2-sulfanylhexanoic acid)
CID 157203259
sulfane;(2S)-2-sulfanylbutanedioic acid
CID 161122620
strontium;hydride;2-sulfanylacetic acid
CID 173001383

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylacetic acid;2-sulfanylbutanoic acid?
The IUPAC name of 2-sulfanylacetic acid;2-sulfanylbutanoic acid (CID 87126143) is 2-sulfanylacetic acid;2-sulfanylbutanoic acid.
What is the SMILES notation for 2-sulfanylacetic acid;2-sulfanylbutanoic acid?
The canonical SMILES for 2-sulfanylacetic acid;2-sulfanylbutanoic acid is CCC(S)C(=O)O.O=C(O)CS.
What is the InChIKey of 2-sulfanylacetic acid;2-sulfanylbutanoic acid?
The InChIKey is RSXFDQGJDHPCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2S.C2H4O2S/c1-2-3(7)4(5)6;3-2(4)1-5/h3,7H,2H2,1H3,(H,5,6);5H,1H2,(H,3,4).
What are the key properties of 2-sulfanylacetic acid;2-sulfanylbutanoic acid?
2-sulfanylacetic acid;2-sulfanylbutanoic acid has a molecular weight of 212.29 g/mol, XLogP of 0.78, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylacetic acid;2-sulfanylbutanoic acid is sourced from PubChem (CID 87126143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).