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

C8H16O2S — CID 89467331

IUPACethyl (2S)-2-methyl-4-methylsulfanylbutanoate
SMILESCCOC(=O)[C@@H](C)CCSC
InChIInChI=1S/C8H16O2S/c1-4-10-8(9)7(2)5-6-11-3/h7H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyMTUGYDZVCSUQKH-ZETCQYMHSA-N
MW176.28 g/mol
LogP1.94
Rot. Bonds5

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

ethyl (2S)-2-methyl-4-methylsulfanylbutanoate (PubChem CID 89467331) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is ethyl (2S)-2-methyl-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-methyl-4-methylsulfanylbutanoate
PubChem CID89467331
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Nameethyl (2S)-2-methyl-4-methylsulfanylbutanoate
SMILESCCOC(=O)[C@@H](C)CCSC
InChIInChI=1S/C8H16O2S/c1-4-10-8(9)7(2)5-6-11-3/h7H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyMTUGYDZVCSUQKH-ZETCQYMHSA-N
XLogP1.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-methyl-4-methylsulfanylbutanoate?
The IUPAC name of ethyl (2S)-2-methyl-4-methylsulfanylbutanoate (CID 89467331) is ethyl (2S)-2-methyl-4-methylsulfanylbutanoate.
What is the SMILES notation for ethyl (2S)-2-methyl-4-methylsulfanylbutanoate?
The canonical SMILES for ethyl (2S)-2-methyl-4-methylsulfanylbutanoate is CCOC(=O)[C@@H](C)CCSC.
What is the InChIKey of ethyl (2S)-2-methyl-4-methylsulfanylbutanoate?
The InChIKey is MTUGYDZVCSUQKH-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16O2S/c1-4-10-8(9)7(2)5-6-11-3/h7H,4-6H2,1-3H3/t7-/m0/s1.
What are the key properties of ethyl (2S)-2-methyl-4-methylsulfanylbutanoate?
ethyl (2S)-2-methyl-4-methylsulfanylbutanoate has a molecular weight of 176.28 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-methyl-4-methylsulfanylbutanoate is sourced from PubChem (CID 89467331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).