methyl (E,4R)-4-(2-phenylsulfanylacetyl)oxyhept-2-enoate

C16H20O4S — CID 11209033

IUPACmethyl (E,4R)-4-(2-phenylsulfanylacetyl)oxyhept-2-enoate
SMILESCCC[C@H](/C=C/C(=O)OC)OC(=O)CSc1ccccc1
InChIInChI=1S/C16H20O4S/c1-3-7-13(10-11-15(17)19-2)20-16(18)12-21-14-8-5-4-6-9-14/h4-6,8-11,13H,3,7,12H2,1-2H3/b11-10+/t13-/m1/s1
InChIKeyFSCRLUUHXBKQAC-OCHBPSSRSA-N
MW308.40 g/mol
LogP3.22
Rot. Bonds8

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

methyl (E,4R)-4-(2-phenylsulfanylacetyl)oxyhept-2-enoate (PubChem CID 11209033) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is methyl (E,4R)-4-(2-phenylsulfanylacetyl)oxyhept-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R)-4-(2-phenylsulfanylacetyl)oxyhept-2-enoate
PubChem CID11209033
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Namemethyl (E,4R)-4-(2-phenylsulfanylacetyl)oxyhept-2-enoate
SMILESCCC[C@H](/C=C/C(=O)OC)OC(=O)CSc1ccccc1
InChIInChI=1S/C16H20O4S/c1-3-7-13(10-11-15(17)19-2)20-16(18)12-21-14-8-5-4-6-9-14/h4-6,8-11,13H,3,7,12H2,1-2H3/b11-10+/t13-/m1/s1
InChIKeyFSCRLUUHXBKQAC-OCHBPSSRSA-N
XLogP3.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.22
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)-4-(2-phenylsulfanylacetyl)oxyhept-2-enoate?
The IUPAC name of methyl (E,4R)-4-(2-phenylsulfanylacetyl)oxyhept-2-enoate (CID 11209033) is methyl (E,4R)-4-(2-phenylsulfanylacetyl)oxyhept-2-enoate.
What is the SMILES notation for methyl (E,4R)-4-(2-phenylsulfanylacetyl)oxyhept-2-enoate?
The canonical SMILES for methyl (E,4R)-4-(2-phenylsulfanylacetyl)oxyhept-2-enoate is CCC[C@H](/C=C/C(=O)OC)OC(=O)CSc1ccccc1.
What is the InChIKey of methyl (E,4R)-4-(2-phenylsulfanylacetyl)oxyhept-2-enoate?
The InChIKey is FSCRLUUHXBKQAC-OCHBPSSRSA-N. The full InChI is InChI=1S/C16H20O4S/c1-3-7-13(10-11-15(17)19-2)20-16(18)12-21-14-8-5-4-6-9-14/h4-6,8-11,13H,3,7,12H2,1-2H3/b11-10+/t13-/m1/s1.
What are the key properties of methyl (E,4R)-4-(2-phenylsulfanylacetyl)oxyhept-2-enoate?
methyl (E,4R)-4-(2-phenylsulfanylacetyl)oxyhept-2-enoate has a molecular weight of 308.40 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R)-4-(2-phenylsulfanylacetyl)oxyhept-2-enoate is sourced from PubChem (CID 11209033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).