1-O-ethyl 7-O-methyl (E,4R)-4-benzylsulfanylhept-2-enedioate

C17H22O4S — CID 135007414

IUPAC1-O-ethyl 7-O-methyl (E,4R)-4-benzylsulfanylhept-2-enedioate
SMILESCCOC(=O)/C=C/[C@@H](CCC(=O)OC)SCc1ccccc1
InChIInChI=1S/C17H22O4S/c1-3-21-17(19)12-10-15(9-11-16(18)20-2)22-13-14-7-5-4-6-8-14/h4-8,10,12,15H,3,9,11,13H2,1-2H3/b12-10+/t15-/m1/s1
InChIKeyMMLXOPDRHZNFIH-HBIYDYFMSA-N
MW322.43 g/mol
LogP3.36
Rot. Bonds9

About 1-O-ethyl 7-O-methyl (E,4R)-4-benzylsulfanylhept-2-enedioate

1-O-ethyl 7-O-methyl (E,4R)-4-benzylsulfanylhept-2-enedioate (PubChem CID 135007414) has the molecular formula C17H22O4S and a molecular weight of 322.43 g/mol. Its IUPAC name is 1-O-ethyl 7-O-methyl (E,4R)-4-benzylsulfanylhept-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 7-O-methyl (E,4R)-4-benzylsulfanylhept-2-enedioate
PubChem CID135007414
Molecular FormulaC17H22O4S
Molecular Weight322.43 g/mol
Exact Mass322.12
IUPAC Name1-O-ethyl 7-O-methyl (E,4R)-4-benzylsulfanylhept-2-enedioate
SMILESCCOC(=O)/C=C/[C@@H](CCC(=O)OC)SCc1ccccc1
InChIInChI=1S/C17H22O4S/c1-3-21-17(19)12-10-15(9-11-16(18)20-2)22-13-14-7-5-4-6-8-14/h4-8,10,12,15H,3,9,11,13H2,1-2H3/b12-10+/t15-/m1/s1
InChIKeyMMLXOPDRHZNFIH-HBIYDYFMSA-N
XLogP3.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.36
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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Related Compounds

Ethyl 6-[(2,4-difluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 22026127
Ethyl 6-benzylsulfonylcyclohexene-1-carboxylate
CID 22026135
Methyl 3-phenyl-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44395831
Ethyl 6-[(2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567325
Ethyl 6-[(2,3-difluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567348
Ethyl 6-(1-phenylethylsulfonyl)cyclohexene-1-carboxylate
CID 44593511
diethyl (2E,4Z)-2-benzylsulfanyl-5-hydroxyhexa-2,4-dienedioate
CID 54733806
methyl (Z)-3-phenyl-2-(thiocyanatomethyl)prop-2-enoate
CID 71449320
Ethyl 2-benzylidenebutyrate
CID 6432898
[(E)-3-methylsulfonylprop-2-enyl] (E)-3-phenylprop-2-enoate
CID 5384885
Ethyl 2-(phenylmethylene)butanoate
CID 3016849
methyl (2Z,4E)-5-phenyl-2-(thiocyanatomethyl)penta-2,4-dienoate
CID 71458307

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 7-O-methyl (E,4R)-4-benzylsulfanylhept-2-enedioate?
The IUPAC name of 1-O-ethyl 7-O-methyl (E,4R)-4-benzylsulfanylhept-2-enedioate (CID 135007414) is 1-O-ethyl 7-O-methyl (E,4R)-4-benzylsulfanylhept-2-enedioate.
What is the SMILES notation for 1-O-ethyl 7-O-methyl (E,4R)-4-benzylsulfanylhept-2-enedioate?
The canonical SMILES for 1-O-ethyl 7-O-methyl (E,4R)-4-benzylsulfanylhept-2-enedioate is CCOC(=O)/C=C/[C@@H](CCC(=O)OC)SCc1ccccc1.
What is the InChIKey of 1-O-ethyl 7-O-methyl (E,4R)-4-benzylsulfanylhept-2-enedioate?
The InChIKey is MMLXOPDRHZNFIH-HBIYDYFMSA-N. The full InChI is InChI=1S/C17H22O4S/c1-3-21-17(19)12-10-15(9-11-16(18)20-2)22-13-14-7-5-4-6-8-14/h4-8,10,12,15H,3,9,11,13H2,1-2H3/b12-10+/t15-/m1/s1.
What are the key properties of 1-O-ethyl 7-O-methyl (E,4R)-4-benzylsulfanylhept-2-enedioate?
1-O-ethyl 7-O-methyl (E,4R)-4-benzylsulfanylhept-2-enedioate has a molecular weight of 322.43 g/mol, XLogP of 3.36, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 7-O-methyl (E,4R)-4-benzylsulfanylhept-2-enedioate is sourced from PubChem (CID 135007414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).