3-(2-hydroxyethylsulfanylmethyl)but-3-en-2-one

C7H12O2S — CID 20704201

IUPAC3-(2-hydroxyethylsulfanylmethyl)but-3-en-2-one
SMILESC=C(CSCCO)C(C)=O
InChIInChI=1S/C7H12O2S/c1-6(7(2)9)5-10-4-3-8/h8H,1,3-5H2,2H3
InChIKeyGGRRSQYHMFBHIG-UHFFFAOYSA-N
MW160.24 g/mol
LogP0.86
Rot. Bonds5

About 3-(2-hydroxyethylsulfanylmethyl)but-3-en-2-one

3-(2-hydroxyethylsulfanylmethyl)but-3-en-2-one (PubChem CID 20704201) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 3-(2-hydroxyethylsulfanylmethyl)but-3-en-2-one.

Molecular Properties

Compound Name3-(2-hydroxyethylsulfanylmethyl)but-3-en-2-one
PubChem CID20704201
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name3-(2-hydroxyethylsulfanylmethyl)but-3-en-2-one
SMILESC=C(CSCCO)C(C)=O
InChIInChI=1S/C7H12O2S/c1-6(7(2)9)5-10-4-3-8/h8H,1,3-5H2,2H3
InChIKeyGGRRSQYHMFBHIG-UHFFFAOYSA-N
XLogP0.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-hydroxyethylsulfanylmethyl)but-3-en-2-one?
The IUPAC name of 3-(2-hydroxyethylsulfanylmethyl)but-3-en-2-one (CID 20704201) is 3-(2-hydroxyethylsulfanylmethyl)but-3-en-2-one.
What is the SMILES notation for 3-(2-hydroxyethylsulfanylmethyl)but-3-en-2-one?
The canonical SMILES for 3-(2-hydroxyethylsulfanylmethyl)but-3-en-2-one is C=C(CSCCO)C(C)=O.
What is the InChIKey of 3-(2-hydroxyethylsulfanylmethyl)but-3-en-2-one?
The InChIKey is GGRRSQYHMFBHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-6(7(2)9)5-10-4-3-8/h8H,1,3-5H2,2H3.
What are the key properties of 3-(2-hydroxyethylsulfanylmethyl)but-3-en-2-one?
3-(2-hydroxyethylsulfanylmethyl)but-3-en-2-one has a molecular weight of 160.24 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylsulfanylmethyl)but-3-en-2-one is sourced from PubChem (CID 20704201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).