ethyl (3S)-3-methylsulfanylbutanoate

C7H14O2S — CID 76961471

IUPACethyl (3S)-3-methylsulfanylbutanoate
SMILESCCOC(=O)C[C@H](C)SC
InChIInChI=1S/C7H14O2S/c1-4-9-7(8)5-6(2)10-3/h6H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyOBOGJNGOEGQVPL-LURJTMIESA-N
MW162.25 g/mol
LogP1.69
Rot. Bonds4

About ethyl (3S)-3-methylsulfanylbutanoate

ethyl (3S)-3-methylsulfanylbutanoate (PubChem CID 76961471) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is ethyl (3S)-3-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl (3S)-3-methylsulfanylbutanoate
PubChem CID76961471
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Nameethyl (3S)-3-methylsulfanylbutanoate
SMILESCCOC(=O)C[C@H](C)SC
InChIInChI=1S/C7H14O2S/c1-4-9-7(8)5-6(2)10-3/h6H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyOBOGJNGOEGQVPL-LURJTMIESA-N
XLogP1.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-hydroxy-4-(2-methylsulfanylpropylamino)butanoate
CID 103265433
ethyl 4-(2-methylsulfanylpropylamino)-4-oxobutanoate
CID 115759444
ethyl 3-diethoxyphosphorylsulfanylbutanoate
CID 11335086
ethyl 3-octylsulfanylbutanoate
CID 101473802
ethyl (3R)-3-methylpentanoate
CID 7567160
ethyl 6-amino-3,4-dimethyl-6-oxohexanoate
CID 59188853
ethyl 3-(3-methoxypropylsulfanyl)butanoate
CID 63856812
ethyl (4S)-3,4-dihydroxypentanoate
CID 156690497
ethyl (3R)-3-methyl-4-oxopentanoate
CID 14870757
ethyl 3-(dimethylamino)butanoate
CID 3020377
ethyl 3-tert-butyl-4,4-dimethylpentanoate
CID 22372628
ethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate
CID 121011286

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-methylsulfanylbutanoate?
The IUPAC name of ethyl (3S)-3-methylsulfanylbutanoate (CID 76961471) is ethyl (3S)-3-methylsulfanylbutanoate.
What is the SMILES notation for ethyl (3S)-3-methylsulfanylbutanoate?
The canonical SMILES for ethyl (3S)-3-methylsulfanylbutanoate is CCOC(=O)C[C@H](C)SC.
What is the InChIKey of ethyl (3S)-3-methylsulfanylbutanoate?
The InChIKey is OBOGJNGOEGQVPL-LURJTMIESA-N. The full InChI is InChI=1S/C7H14O2S/c1-4-9-7(8)5-6(2)10-3/h6H,4-5H2,1-3H3/t6-/m0/s1.
What are the key properties of ethyl (3S)-3-methylsulfanylbutanoate?
ethyl (3S)-3-methylsulfanylbutanoate has a molecular weight of 162.25 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-methylsulfanylbutanoate is sourced from PubChem (CID 76961471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).