ethyl (2S)-4-methyl-2-sulfanylpentanoate

C8H16O2S — CID 15673225

IUPACethyl (2S)-4-methyl-2-sulfanylpentanoate
SMILESCCOC(=O)[C@@H](S)CC(C)C
InChIInChI=1S/C8H16O2S/c1-4-10-8(9)7(11)5-6(2)3/h6-7,11H,4-5H2,1-3H3/t7-/m0/s1
InChIKeyZGEYSTOQBSXLFH-ZETCQYMHSA-N
MW176.28 g/mol
LogP1.89
Rot. Bonds4

About ethyl (2S)-4-methyl-2-sulfanylpentanoate

ethyl (2S)-4-methyl-2-sulfanylpentanoate (PubChem CID 15673225) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is ethyl (2S)-4-methyl-2-sulfanylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-4-methyl-2-sulfanylpentanoate
PubChem CID15673225
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Nameethyl (2S)-4-methyl-2-sulfanylpentanoate
SMILESCCOC(=O)[C@@H](S)CC(C)C
InChIInChI=1S/C8H16O2S/c1-4-10-8(9)7(11)5-6(2)3/h6-7,11H,4-5H2,1-3H3/t7-/m0/s1
InChIKeyZGEYSTOQBSXLFH-ZETCQYMHSA-N
XLogP1.89
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-methyl-2-sulfanylpentanoate?
The IUPAC name of ethyl (2S)-4-methyl-2-sulfanylpentanoate (CID 15673225) is ethyl (2S)-4-methyl-2-sulfanylpentanoate.
What is the SMILES notation for ethyl (2S)-4-methyl-2-sulfanylpentanoate?
The canonical SMILES for ethyl (2S)-4-methyl-2-sulfanylpentanoate is CCOC(=O)[C@@H](S)CC(C)C.
What is the InChIKey of ethyl (2S)-4-methyl-2-sulfanylpentanoate?
The InChIKey is ZGEYSTOQBSXLFH-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16O2S/c1-4-10-8(9)7(11)5-6(2)3/h6-7,11H,4-5H2,1-3H3/t7-/m0/s1.
What are the key properties of ethyl (2S)-4-methyl-2-sulfanylpentanoate?
ethyl (2S)-4-methyl-2-sulfanylpentanoate has a molecular weight of 176.28 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-methyl-2-sulfanylpentanoate is sourced from PubChem (CID 15673225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).