methyl (Z)-5,7-dimethoxy-3-phenylsulfanylhept-2-enoate

C16H22O4S — CID 135010634

IUPACmethyl (Z)-5,7-dimethoxy-3-phenylsulfanylhept-2-enoate
SMILESCOCCC(C/C(=C/C(=O)OC)Sc1ccccc1)OC
InChIInChI=1S/C16H22O4S/c1-18-10-9-13(19-2)11-15(12-16(17)20-3)21-14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3/b15-12-
InChIKeyMMIOFCZWMJJKAN-QINSGFPZSA-N
MW310.41 g/mol
LogP3.28
Rot. Bonds9

About methyl (Z)-5,7-dimethoxy-3-phenylsulfanylhept-2-enoate

methyl (Z)-5,7-dimethoxy-3-phenylsulfanylhept-2-enoate (PubChem CID 135010634) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is methyl (Z)-5,7-dimethoxy-3-phenylsulfanylhept-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-5,7-dimethoxy-3-phenylsulfanylhept-2-enoate
PubChem CID135010634
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Namemethyl (Z)-5,7-dimethoxy-3-phenylsulfanylhept-2-enoate
SMILESCOCCC(C/C(=C/C(=O)OC)Sc1ccccc1)OC
InChIInChI=1S/C16H22O4S/c1-18-10-9-13(19-2)11-15(12-16(17)20-3)21-14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3/b15-12-
InChIKeyMMIOFCZWMJJKAN-QINSGFPZSA-N
XLogP3.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 53.28
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

5-tert-Butyl-3-(phenylthio)-2(5H)-furanone
CID 369519
3-(Phenylthio)-2(5H)-furanone
CID 341958
5-Methyl-3-(phenylthio)-2(5H)-furanone
CID 369518
2-Butenoic acid, 3-(phenylthio)-, ethyl ester
CID 5373094
Dimethyl 2-(phenylthio)fumarate
CID 13075156
4-(Phenylthio)-2(5H)-furanone
CID 10997856
3-phenylsulfanyl-2-propan-2-yl-2H-furan-5-one
CID 336045
methyl (E)-3-(4-fluorophenyl)sulfanylpent-2-enoate
CID 121001695
methyl (E)-3-(4-fluorophenyl)sulfanylbut-2-enoate
CID 121224086
(E)-3-Phenylsulfanyl-but-2-enoic acid methyl ester
CID 9834295
Methyl 3-methyl-2-(phenylsulfanyl)but-2-enoate
CID 12957049
methyl (Z)-3-phenylsulfanylhept-2-enoate
CID 11265208

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-5,7-dimethoxy-3-phenylsulfanylhept-2-enoate?
The IUPAC name of methyl (Z)-5,7-dimethoxy-3-phenylsulfanylhept-2-enoate (CID 135010634) is methyl (Z)-5,7-dimethoxy-3-phenylsulfanylhept-2-enoate.
What is the SMILES notation for methyl (Z)-5,7-dimethoxy-3-phenylsulfanylhept-2-enoate?
The canonical SMILES for methyl (Z)-5,7-dimethoxy-3-phenylsulfanylhept-2-enoate is COCCC(C/C(=C/C(=O)OC)Sc1ccccc1)OC.
What is the InChIKey of methyl (Z)-5,7-dimethoxy-3-phenylsulfanylhept-2-enoate?
The InChIKey is MMIOFCZWMJJKAN-QINSGFPZSA-N. The full InChI is InChI=1S/C16H22O4S/c1-18-10-9-13(19-2)11-15(12-16(17)20-3)21-14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3/b15-12-.
What are the key properties of methyl (Z)-5,7-dimethoxy-3-phenylsulfanylhept-2-enoate?
methyl (Z)-5,7-dimethoxy-3-phenylsulfanylhept-2-enoate has a molecular weight of 310.41 g/mol, XLogP of 3.28, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-5,7-dimethoxy-3-phenylsulfanylhept-2-enoate is sourced from PubChem (CID 135010634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).