ethyl (2R)-2-methyl-2-methylsulfonylpent-4-enoate

C9H16O4S — CID 118478471

IUPACethyl (2R)-2-methyl-2-methylsulfonylpent-4-enoate
SMILESC=CC[C@](C)(C(=O)OCC)S(C)(=O)=O
InChIInChI=1S/C9H16O4S/c1-5-7-9(3,14(4,11)12)8(10)13-6-2/h5H,1,6-7H2,2-4H3/t9-/m1/s1
InChIKeyYPIMPANKUDCNNQ-SECBINFHSA-N
MW220.29 g/mol
LogP0.93
Rot. Bonds5

About ethyl (2R)-2-methyl-2-methylsulfonylpent-4-enoate

ethyl (2R)-2-methyl-2-methylsulfonylpent-4-enoate (PubChem CID 118478471) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is ethyl (2R)-2-methyl-2-methylsulfonylpent-4-enoate.

Molecular Properties

Compound Nameethyl (2R)-2-methyl-2-methylsulfonylpent-4-enoate
PubChem CID118478471
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Nameethyl (2R)-2-methyl-2-methylsulfonylpent-4-enoate
SMILESC=CC[C@](C)(C(=O)OCC)S(C)(=O)=O
InChIInChI=1S/C9H16O4S/c1-5-7-9(3,14(4,11)12)8(10)13-6-2/h5H,1,6-7H2,2-4H3/t9-/m1/s1
InChIKeyYPIMPANKUDCNNQ-SECBINFHSA-N
XLogP0.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-methyl-2-methylsulfonylpent-4-enoate?
The IUPAC name of ethyl (2R)-2-methyl-2-methylsulfonylpent-4-enoate (CID 118478471) is ethyl (2R)-2-methyl-2-methylsulfonylpent-4-enoate.
What is the SMILES notation for ethyl (2R)-2-methyl-2-methylsulfonylpent-4-enoate?
The canonical SMILES for ethyl (2R)-2-methyl-2-methylsulfonylpent-4-enoate is C=CC[C@](C)(C(=O)OCC)S(C)(=O)=O.
What is the InChIKey of ethyl (2R)-2-methyl-2-methylsulfonylpent-4-enoate?
The InChIKey is YPIMPANKUDCNNQ-SECBINFHSA-N. The full InChI is InChI=1S/C9H16O4S/c1-5-7-9(3,14(4,11)12)8(10)13-6-2/h5H,1,6-7H2,2-4H3/t9-/m1/s1.
What are the key properties of ethyl (2R)-2-methyl-2-methylsulfonylpent-4-enoate?
ethyl (2R)-2-methyl-2-methylsulfonylpent-4-enoate has a molecular weight of 220.29 g/mol, XLogP of 0.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-methyl-2-methylsulfonylpent-4-enoate is sourced from PubChem (CID 118478471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).