4-(2-hydroxyethylsulfanyl)butan-2-one

C6H12O2S — CID 43231115

IUPAC4-(2-hydroxyethylsulfanyl)butan-2-one
SMILESCC(=O)CCSCCO
InChIInChI=1S/C6H12O2S/c1-6(8)2-4-9-5-3-7/h7H,2-5H2,1H3
InChIKeyZWCFQGYANPKURB-UHFFFAOYSA-N
MW148.23 g/mol
LogP0.69
Rot. Bonds5

About 4-(2-hydroxyethylsulfanyl)butan-2-one

4-(2-hydroxyethylsulfanyl)butan-2-one (PubChem CID 43231115) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is 4-(2-hydroxyethylsulfanyl)butan-2-one.

Molecular Properties

Compound Name4-(2-hydroxyethylsulfanyl)butan-2-one
PubChem CID43231115
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Name4-(2-hydroxyethylsulfanyl)butan-2-one
SMILESCC(=O)CCSCCO
InChIInChI=1S/C6H12O2S/c1-6(8)2-4-9-5-3-7/h7H,2-5H2,1H3
InChIKeyZWCFQGYANPKURB-UHFFFAOYSA-N
XLogP0.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethylsulfanyl)butan-2-one?
The IUPAC name of 4-(2-hydroxyethylsulfanyl)butan-2-one (CID 43231115) is 4-(2-hydroxyethylsulfanyl)butan-2-one.
What is the SMILES notation for 4-(2-hydroxyethylsulfanyl)butan-2-one?
The canonical SMILES for 4-(2-hydroxyethylsulfanyl)butan-2-one is CC(=O)CCSCCO.
What is the InChIKey of 4-(2-hydroxyethylsulfanyl)butan-2-one?
The InChIKey is ZWCFQGYANPKURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-6(8)2-4-9-5-3-7/h7H,2-5H2,1H3.
What are the key properties of 4-(2-hydroxyethylsulfanyl)butan-2-one?
4-(2-hydroxyethylsulfanyl)butan-2-one has a molecular weight of 148.23 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethylsulfanyl)butan-2-one is sourced from PubChem (CID 43231115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).