methyl (E,4R)-3-methyl-4-(2-phenylsulfanylacetyl)oxypent-2-enoate

C15H18O4S — CID 11119956

IUPACmethyl (E,4R)-3-methyl-4-(2-phenylsulfanylacetyl)oxypent-2-enoate
SMILESCOC(=O)/C=C(\C)[C@@H](C)OC(=O)CSc1ccccc1
InChIInChI=1S/C15H18O4S/c1-11(9-14(16)18-3)12(2)19-15(17)10-20-13-7-5-4-6-8-13/h4-9,12H,10H2,1-3H3/b11-9+/t12-/m1/s1
InChIKeyGYGVRCLNQNOHHL-LMMOQWNQSA-N
MW294.37 g/mol
LogP2.83
Rot. Bonds6

About methyl (E,4R)-3-methyl-4-(2-phenylsulfanylacetyl)oxypent-2-enoate

methyl (E,4R)-3-methyl-4-(2-phenylsulfanylacetyl)oxypent-2-enoate (PubChem CID 11119956) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is methyl (E,4R)-3-methyl-4-(2-phenylsulfanylacetyl)oxypent-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R)-3-methyl-4-(2-phenylsulfanylacetyl)oxypent-2-enoate
PubChem CID11119956
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Namemethyl (E,4R)-3-methyl-4-(2-phenylsulfanylacetyl)oxypent-2-enoate
SMILESCOC(=O)/C=C(\C)[C@@H](C)OC(=O)CSc1ccccc1
InChIInChI=1S/C15H18O4S/c1-11(9-14(16)18-3)12(2)19-15(17)10-20-13-7-5-4-6-8-13/h4-9,12H,10H2,1-3H3/b11-9+/t12-/m1/s1
InChIKeyGYGVRCLNQNOHHL-LMMOQWNQSA-N
XLogP2.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,4R)-3-methyl-4-(2-phenylsulfanylacetyl)oxypent-2-enoate?
The IUPAC name of methyl (E,4R)-3-methyl-4-(2-phenylsulfanylacetyl)oxypent-2-enoate (CID 11119956) is methyl (E,4R)-3-methyl-4-(2-phenylsulfanylacetyl)oxypent-2-enoate.
What is the SMILES notation for methyl (E,4R)-3-methyl-4-(2-phenylsulfanylacetyl)oxypent-2-enoate?
The canonical SMILES for methyl (E,4R)-3-methyl-4-(2-phenylsulfanylacetyl)oxypent-2-enoate is COC(=O)/C=C(\C)[C@@H](C)OC(=O)CSc1ccccc1.
What is the InChIKey of methyl (E,4R)-3-methyl-4-(2-phenylsulfanylacetyl)oxypent-2-enoate?
The InChIKey is GYGVRCLNQNOHHL-LMMOQWNQSA-N. The full InChI is InChI=1S/C15H18O4S/c1-11(9-14(16)18-3)12(2)19-15(17)10-20-13-7-5-4-6-8-13/h4-9,12H,10H2,1-3H3/b11-9+/t12-/m1/s1.
What are the key properties of methyl (E,4R)-3-methyl-4-(2-phenylsulfanylacetyl)oxypent-2-enoate?
methyl (E,4R)-3-methyl-4-(2-phenylsulfanylacetyl)oxypent-2-enoate has a molecular weight of 294.37 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R)-3-methyl-4-(2-phenylsulfanylacetyl)oxypent-2-enoate is sourced from PubChem (CID 11119956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).