ethyl 3-hydroxy-4-(2-methylsulfonylethylsulfanyl)butanoate

C9H18O5S2 — CID 82778485

IUPACethyl 3-hydroxy-4-(2-methylsulfonylethylsulfanyl)butanoate
SMILESCCOC(=O)CC(O)CSCCS(C)(=O)=O
InChIInChI=1S/C9H18O5S2/c1-3-14-9(11)6-8(10)7-15-4-5-16(2,12)13/h8,10H,3-7H2,1-2H3
InChIKeyAJRZTGSCSCSZNW-UHFFFAOYSA-N
MW270.37 g/mol
LogP0.08
Rot. Bonds8

About ethyl 3-hydroxy-4-(2-methylsulfonylethylsulfanyl)butanoate

ethyl 3-hydroxy-4-(2-methylsulfonylethylsulfanyl)butanoate (PubChem CID 82778485) has the molecular formula C9H18O5S2 and a molecular weight of 270.37 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-(2-methylsulfonylethylsulfanyl)butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-(2-methylsulfonylethylsulfanyl)butanoate
PubChem CID82778485
Molecular FormulaC9H18O5S2
Molecular Weight270.37 g/mol
Exact Mass270.06
IUPAC Nameethyl 3-hydroxy-4-(2-methylsulfonylethylsulfanyl)butanoate
SMILESCCOC(=O)CC(O)CSCCS(C)(=O)=O
InChIInChI=1S/C9H18O5S2/c1-3-14-9(11)6-8(10)7-15-4-5-16(2,12)13/h8,10H,3-7H2,1-2H3
InChIKeyAJRZTGSCSCSZNW-UHFFFAOYSA-N
XLogP0.08
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl 3-hydroxy-4-(2-methylsulfonylethylsulfanyl)butanoate?
The IUPAC name of ethyl 3-hydroxy-4-(2-methylsulfonylethylsulfanyl)butanoate (CID 82778485) is ethyl 3-hydroxy-4-(2-methylsulfonylethylsulfanyl)butanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-(2-methylsulfonylethylsulfanyl)butanoate?
The canonical SMILES for ethyl 3-hydroxy-4-(2-methylsulfonylethylsulfanyl)butanoate is CCOC(=O)CC(O)CSCCS(C)(=O)=O.
What is the InChIKey of ethyl 3-hydroxy-4-(2-methylsulfonylethylsulfanyl)butanoate?
The InChIKey is AJRZTGSCSCSZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5S2/c1-3-14-9(11)6-8(10)7-15-4-5-16(2,12)13/h8,10H,3-7H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-4-(2-methylsulfonylethylsulfanyl)butanoate?
ethyl 3-hydroxy-4-(2-methylsulfonylethylsulfanyl)butanoate has a molecular weight of 270.37 g/mol, XLogP of 0.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-(2-methylsulfonylethylsulfanyl)butanoate is sourced from PubChem (CID 82778485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).