methyl (Z)-3-phenylsulfanylnon-2-enoate

C16H22O2S — CID 11471462

IUPACmethyl (Z)-3-phenylsulfanylnon-2-enoate
SMILESCCCCCC/C(=C/C(=O)OC)Sc1ccccc1
InChIInChI=1S/C16H22O2S/c1-3-4-5-7-12-15(13-16(17)18-2)19-14-10-8-6-9-11-14/h6,8-11,13H,3-5,7,12H2,1-2H3/b15-13-
InChIKeyFBKIEJDKKQZKLJ-SQFISAMPSA-N
MW278.42 g/mol
LogP4.81
Rot. Bonds8

About methyl (Z)-3-phenylsulfanylnon-2-enoate

methyl (Z)-3-phenylsulfanylnon-2-enoate (PubChem CID 11471462) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is methyl (Z)-3-phenylsulfanylnon-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-phenylsulfanylnon-2-enoate
PubChem CID11471462
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Namemethyl (Z)-3-phenylsulfanylnon-2-enoate
SMILESCCCCCC/C(=C/C(=O)OC)Sc1ccccc1
InChIInChI=1S/C16H22O2S/c1-3-4-5-7-12-15(13-16(17)18-2)19-14-10-8-6-9-11-14/h6,8-11,13H,3-5,7,12H2,1-2H3/b15-13-
InChIKeyFBKIEJDKKQZKLJ-SQFISAMPSA-N
XLogP4.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

17277-58-6
CID 123375
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
Methyl 3-(phenylthio)propionate
CID 350367
Acrylic acid, 3-(phenylthio)-, ethyl ester
CID 5373873
4-hydroxy-6-methyl-3-(phenylsulfanyl)-2H-pyran-2-one
CID 54694326
3-(Phenylthio)-2(5H)-furanone
CID 341958
2-(benzenesulfonyl)ethyl (E)-oct-2-enoate
CID 44377391
5-Methyl-3-(phenylthio)-2(5H)-furanone
CID 369518
Methyl (2E)-3-[4-(methylsulfanyl)phenyl]prop-2-enoate
CID 12388112
1-tert-Butyl 5-methyl 4-((phenylthio)methylene)-2-pentenedioate
CID 5386766

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-phenylsulfanylnon-2-enoate?
The IUPAC name of methyl (Z)-3-phenylsulfanylnon-2-enoate (CID 11471462) is methyl (Z)-3-phenylsulfanylnon-2-enoate.
What is the SMILES notation for methyl (Z)-3-phenylsulfanylnon-2-enoate?
The canonical SMILES for methyl (Z)-3-phenylsulfanylnon-2-enoate is CCCCCC/C(=C/C(=O)OC)Sc1ccccc1.
What is the InChIKey of methyl (Z)-3-phenylsulfanylnon-2-enoate?
The InChIKey is FBKIEJDKKQZKLJ-SQFISAMPSA-N. The full InChI is InChI=1S/C16H22O2S/c1-3-4-5-7-12-15(13-16(17)18-2)19-14-10-8-6-9-11-14/h6,8-11,13H,3-5,7,12H2,1-2H3/b15-13-.
What are the key properties of methyl (Z)-3-phenylsulfanylnon-2-enoate?
methyl (Z)-3-phenylsulfanylnon-2-enoate has a molecular weight of 278.42 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-phenylsulfanylnon-2-enoate is sourced from PubChem (CID 11471462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).