3-[(hydroxymethyldisulfanyl)methyl]but-3-en-2-one

C6H10O2S2 — CID 167023881

IUPAC3-[(hydroxymethyldisulfanyl)methyl]but-3-en-2-one
SMILESC=C(CSSCO)C(C)=O
InChIInChI=1S/C6H10O2S2/c1-5(6(2)8)3-9-10-4-7/h7H,1,3-4H2,2H3
InChIKeyJLPAQMWVHWTTTB-UHFFFAOYSA-N
MW178.28 g/mol
LogP1.46
Rot. Bonds5

About 3-[(hydroxymethyldisulfanyl)methyl]but-3-en-2-one

3-[(hydroxymethyldisulfanyl)methyl]but-3-en-2-one (PubChem CID 167023881) has the molecular formula C6H10O2S2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 3-[(hydroxymethyldisulfanyl)methyl]but-3-en-2-one.

Molecular Properties

Compound Name3-[(hydroxymethyldisulfanyl)methyl]but-3-en-2-one
PubChem CID167023881
Molecular FormulaC6H10O2S2
Molecular Weight178.28 g/mol
Exact Mass178.01
IUPAC Name3-[(hydroxymethyldisulfanyl)methyl]but-3-en-2-one
SMILESC=C(CSSCO)C(C)=O
InChIInChI=1S/C6H10O2S2/c1-5(6(2)8)3-9-10-4-7/h7H,1,3-4H2,2H3
InChIKeyJLPAQMWVHWTTTB-UHFFFAOYSA-N
XLogP1.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(hydroxymethyldisulfanyl)methyl]but-3-en-2-one?
The IUPAC name of 3-[(hydroxymethyldisulfanyl)methyl]but-3-en-2-one (CID 167023881) is 3-[(hydroxymethyldisulfanyl)methyl]but-3-en-2-one.
What is the SMILES notation for 3-[(hydroxymethyldisulfanyl)methyl]but-3-en-2-one?
The canonical SMILES for 3-[(hydroxymethyldisulfanyl)methyl]but-3-en-2-one is C=C(CSSCO)C(C)=O.
What is the InChIKey of 3-[(hydroxymethyldisulfanyl)methyl]but-3-en-2-one?
The InChIKey is JLPAQMWVHWTTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S2/c1-5(6(2)8)3-9-10-4-7/h7H,1,3-4H2,2H3.
What are the key properties of 3-[(hydroxymethyldisulfanyl)methyl]but-3-en-2-one?
3-[(hydroxymethyldisulfanyl)methyl]but-3-en-2-one has a molecular weight of 178.28 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(hydroxymethyldisulfanyl)methyl]but-3-en-2-one is sourced from PubChem (CID 167023881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).