methyl (E,4R)-4-(2-phenylsulfanylpropanoyloxy)hept-2-enoate

C17H22O4S — CID 10426285

IUPACmethyl (E,4R)-4-(2-phenylsulfanylpropanoyloxy)hept-2-enoate
SMILESCCC[C@H](/C=C/C(=O)OC)OC(=O)C(C)Sc1ccccc1
InChIInChI=1S/C17H22O4S/c1-4-8-14(11-12-16(18)20-3)21-17(19)13(2)22-15-9-6-5-7-10-15/h5-7,9-14H,4,8H2,1-3H3/b12-11+/t13?,14-/m1/s1
InChIKeyXHMKDZLCODDCIA-CKTFUPBXSA-N
MW322.43 g/mol
LogP3.61
Rot. Bonds8

About methyl (E,4R)-4-(2-phenylsulfanylpropanoyloxy)hept-2-enoate

methyl (E,4R)-4-(2-phenylsulfanylpropanoyloxy)hept-2-enoate (PubChem CID 10426285) has the molecular formula C17H22O4S and a molecular weight of 322.43 g/mol. Its IUPAC name is methyl (E,4R)-4-(2-phenylsulfanylpropanoyloxy)hept-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R)-4-(2-phenylsulfanylpropanoyloxy)hept-2-enoate
PubChem CID10426285
Molecular FormulaC17H22O4S
Molecular Weight322.43 g/mol
Exact Mass322.12
IUPAC Namemethyl (E,4R)-4-(2-phenylsulfanylpropanoyloxy)hept-2-enoate
SMILESCCC[C@H](/C=C/C(=O)OC)OC(=O)C(C)Sc1ccccc1
InChIInChI=1S/C17H22O4S/c1-4-8-14(11-12-16(18)20-3)21-17(19)13(2)22-15-9-6-5-7-10-15/h5-7,9-14H,4,8H2,1-3H3/b12-11+/t13?,14-/m1/s1
InChIKeyXHMKDZLCODDCIA-CKTFUPBXSA-N
XLogP3.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.61
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 (2E,4E)-5-hydroxy-2-phenylsulfanylpenta-2,4-dienoate
CID 14373064
2-Propenoic acid, 2-(phenylthio)ethyl ester
CID 22676929
5-tert-Butyl-3-(phenylthio)-2(5H)-furanone
CID 369519
Acrylic acid, 3-(phenylthio)-, ethyl ester
CID 5373873
diethyl (2Z,4E)-2-hydroxy-5-phenylsulfanylhexa-2,4-dienedioate
CID 54733807
3-(Phenylthio)-2(5H)-furanone
CID 341958
Acrylic acid, 3-(phenylsulfinyl)-, ethyl ester
CID 6435232
2-(benzenesulfonyl)ethyl (E)-oct-2-enoate
CID 44377391
5-Methyl-3-(phenylthio)-2(5H)-furanone
CID 369518
Butanoic acid, 2-(phenylthio)-, ethyl ester
CID 11107005
1-tert-Butyl 5-methyl 4-((phenylthio)methylene)-2-pentenedioate
CID 5386766
(Phenylthio)acetic acid, butyl ester
CID 181774

Frequently Asked Questions

What is the IUPAC name of methyl (E,4R)-4-(2-phenylsulfanylpropanoyloxy)hept-2-enoate?
The IUPAC name of methyl (E,4R)-4-(2-phenylsulfanylpropanoyloxy)hept-2-enoate (CID 10426285) is methyl (E,4R)-4-(2-phenylsulfanylpropanoyloxy)hept-2-enoate.
What is the SMILES notation for methyl (E,4R)-4-(2-phenylsulfanylpropanoyloxy)hept-2-enoate?
The canonical SMILES for methyl (E,4R)-4-(2-phenylsulfanylpropanoyloxy)hept-2-enoate is CCC[C@H](/C=C/C(=O)OC)OC(=O)C(C)Sc1ccccc1.
What is the InChIKey of methyl (E,4R)-4-(2-phenylsulfanylpropanoyloxy)hept-2-enoate?
The InChIKey is XHMKDZLCODDCIA-CKTFUPBXSA-N. The full InChI is InChI=1S/C17H22O4S/c1-4-8-14(11-12-16(18)20-3)21-17(19)13(2)22-15-9-6-5-7-10-15/h5-7,9-14H,4,8H2,1-3H3/b12-11+/t13?,14-/m1/s1.
What are the key properties of methyl (E,4R)-4-(2-phenylsulfanylpropanoyloxy)hept-2-enoate?
methyl (E,4R)-4-(2-phenylsulfanylpropanoyloxy)hept-2-enoate has a molecular weight of 322.43 g/mol, XLogP of 3.61, 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-phenylsulfanylpropanoyloxy)hept-2-enoate is sourced from PubChem (CID 10426285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).