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

C16H22O2S — CID 10934775

IUPACmethyl (Z)-2-phenylsulfanylnon-3-enoate
SMILESCCCCC/C=C\C(Sc1ccccc1)C(=O)OC
InChIInChI=1S/C16H22O2S/c1-3-4-5-6-10-13-15(16(17)18-2)19-14-11-8-7-9-12-14/h7-13,15H,3-6H2,1-2H3/b13-10-
InChIKeyMSPIKCZJJDZHAA-RAXLEYEMSA-N
MW278.42 g/mol
LogP4.46
Rot. Bonds8

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

methyl (Z)-2-phenylsulfanylnon-3-enoate (PubChem CID 10934775) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is methyl (Z)-2-phenylsulfanylnon-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-phenylsulfanylnon-3-enoate
PubChem CID10934775
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Namemethyl (Z)-2-phenylsulfanylnon-3-enoate
SMILESCCCCC/C=C\C(Sc1ccccc1)C(=O)OC
InChIInChI=1S/C16H22O2S/c1-3-4-5-6-10-13-15(16(17)18-2)19-14-11-8-7-9-12-14/h7-13,15H,3-6H2,1-2H3/b13-10-
InChIKeyMSPIKCZJJDZHAA-RAXLEYEMSA-N
XLogP4.46
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 ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(E)-1-phenylnon-2-enyl]propanedioate
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methyl 2-phenylsulfanylhexanoate
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ethyl 2-methoxy-2-phenylsulfanylacetate
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3-methoxycarbonyltridec-4-enoic acid
CID 166068846
benzyl N-[(E)-tridec-7-en-6-yl]carbamate
CID 102473068
(E)-1-phenyloct-2-en-1-ol
CID 10822082
methyl (2R,3S)-2-[hydroxy(phenyl)methyl]-3-phenylsulfanylheptanoate
CID 100933056
(E,1R)-1-phenylnon-2-en-1-ol
CID 11287425
2-phenylsulfanylheptanoic acid
CID 57359587
diphenyl 2-dodec-1-enylbutanedioate;mercury
CID 174604431
methyl (E,2R)-2-acetyloxyhexadec-3-enoate
CID 102491537
dimethyl 2-oct-1-enylbutanedioate
CID 57260825

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-phenylsulfanylnon-3-enoate?
The IUPAC name of methyl (Z)-2-phenylsulfanylnon-3-enoate (CID 10934775) is methyl (Z)-2-phenylsulfanylnon-3-enoate.
What is the SMILES notation for methyl (Z)-2-phenylsulfanylnon-3-enoate?
The canonical SMILES for methyl (Z)-2-phenylsulfanylnon-3-enoate is CCCCC/C=C\C(Sc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (Z)-2-phenylsulfanylnon-3-enoate?
The InChIKey is MSPIKCZJJDZHAA-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H22O2S/c1-3-4-5-6-10-13-15(16(17)18-2)19-14-11-8-7-9-12-14/h7-13,15H,3-6H2,1-2H3/b13-10-.
What are the key properties of methyl (Z)-2-phenylsulfanylnon-3-enoate?
methyl (Z)-2-phenylsulfanylnon-3-enoate has a molecular weight of 278.42 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-phenylsulfanylnon-3-enoate is sourced from PubChem (CID 10934775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).