ethyl (E,2S)-2-methyl-2-propanoylsulfanylpent-3-enoate

C11H18O3S — CID 10609512

IUPACethyl (E,2S)-2-methyl-2-propanoylsulfanylpent-3-enoate
SMILESC/C=C/[C@](C)(SC(=O)CC)C(=O)OCC
InChIInChI=1S/C11H18O3S/c1-5-8-11(4,10(13)14-7-3)15-9(12)6-2/h5,8H,6-7H2,1-4H3/b8-5+/t11-/m0/s1
InChIKeySTQNKMILOGODLL-BWNDKRECSA-N
MW230.33 g/mol
LogP2.55
Rot. Bonds5

About ethyl (E,2S)-2-methyl-2-propanoylsulfanylpent-3-enoate

ethyl (E,2S)-2-methyl-2-propanoylsulfanylpent-3-enoate (PubChem CID 10609512) has the molecular formula C11H18O3S and a molecular weight of 230.33 g/mol. Its IUPAC name is ethyl (E,2S)-2-methyl-2-propanoylsulfanylpent-3-enoate.

Molecular Properties

Compound Nameethyl (E,2S)-2-methyl-2-propanoylsulfanylpent-3-enoate
PubChem CID10609512
Molecular FormulaC11H18O3S
Molecular Weight230.33 g/mol
Exact Mass230.10
IUPAC Nameethyl (E,2S)-2-methyl-2-propanoylsulfanylpent-3-enoate
SMILESC/C=C/[C@](C)(SC(=O)CC)C(=O)OCC
InChIInChI=1S/C11H18O3S/c1-5-8-11(4,10(13)14-7-3)15-9(12)6-2/h5,8H,6-7H2,1-4H3/b8-5+/t11-/m0/s1
InChIKeySTQNKMILOGODLL-BWNDKRECSA-N
XLogP2.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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diethyl 2-[(Z)-but-2-en-2-yl]-2-methylpropanedioate
CID 92524239
ethyl 2,2-dimethylpropanoate;hydrochloride
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ethyl (E)-2,2-dimethylhex-3-enoate
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1-O-ethyl 4-O-prop-2-enyl 2,2,3,3-tetramethylbutanedioate
CID 59122625
diethyl 2-phenyl-2-prop-1-enylpropanedioate
CID 71442404
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
diethyl 2,2-ditert-butylpropanedioate
CID 141391919
ethyl 2,2-bis(sulfanyl)propanoate
CID 88516276
ethyl 2-amino-2-methylpent-4-enoate
CID 10103394

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2S)-2-methyl-2-propanoylsulfanylpent-3-enoate?
The IUPAC name of ethyl (E,2S)-2-methyl-2-propanoylsulfanylpent-3-enoate (CID 10609512) is ethyl (E,2S)-2-methyl-2-propanoylsulfanylpent-3-enoate.
What is the SMILES notation for ethyl (E,2S)-2-methyl-2-propanoylsulfanylpent-3-enoate?
The canonical SMILES for ethyl (E,2S)-2-methyl-2-propanoylsulfanylpent-3-enoate is C/C=C/[C@](C)(SC(=O)CC)C(=O)OCC.
What is the InChIKey of ethyl (E,2S)-2-methyl-2-propanoylsulfanylpent-3-enoate?
The InChIKey is STQNKMILOGODLL-BWNDKRECSA-N. The full InChI is InChI=1S/C11H18O3S/c1-5-8-11(4,10(13)14-7-3)15-9(12)6-2/h5,8H,6-7H2,1-4H3/b8-5+/t11-/m0/s1.
What are the key properties of ethyl (E,2S)-2-methyl-2-propanoylsulfanylpent-3-enoate?
ethyl (E,2S)-2-methyl-2-propanoylsulfanylpent-3-enoate has a molecular weight of 230.33 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2S)-2-methyl-2-propanoylsulfanylpent-3-enoate is sourced from PubChem (CID 10609512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).