methyl (Z,6S)-7-methyl-3-oxo-9-phenylsulfanyl-6-prop-1-en-2-ylnon-7-enoate

C20H26O3S — CID 10871706

IUPACmethyl (Z,6S)-7-methyl-3-oxo-9-phenylsulfanyl-6-prop-1-en-2-ylnon-7-enoate
SMILESC=C(C)[C@H](CCC(=O)CC(=O)OC)/C(C)=C\CSc1ccccc1
InChIInChI=1S/C20H26O3S/c1-15(2)19(11-10-17(21)14-20(22)23-4)16(3)12-13-24-18-8-6-5-7-9-18/h5-9,12,19H,1,10-11,13-14H2,2-4H3/b16-12-/t19-/m0/s1
InChIKeyHJYXFLOGBIZPRH-UIRWJGRMSA-N
MW346.49 g/mol
LogP4.83
Rot. Bonds10

About methyl (Z,6S)-7-methyl-3-oxo-9-phenylsulfanyl-6-prop-1-en-2-ylnon-7-enoate

methyl (Z,6S)-7-methyl-3-oxo-9-phenylsulfanyl-6-prop-1-en-2-ylnon-7-enoate (PubChem CID 10871706) has the molecular formula C20H26O3S and a molecular weight of 346.49 g/mol. Its IUPAC name is methyl (Z,6S)-7-methyl-3-oxo-9-phenylsulfanyl-6-prop-1-en-2-ylnon-7-enoate.

Molecular Properties

Compound Namemethyl (Z,6S)-7-methyl-3-oxo-9-phenylsulfanyl-6-prop-1-en-2-ylnon-7-enoate
PubChem CID10871706
Molecular FormulaC20H26O3S
Molecular Weight346.49 g/mol
Exact Mass346.16
IUPAC Namemethyl (Z,6S)-7-methyl-3-oxo-9-phenylsulfanyl-6-prop-1-en-2-ylnon-7-enoate
SMILESC=C(C)[C@H](CCC(=O)CC(=O)OC)/C(C)=C\CSc1ccccc1
InChIInChI=1S/C20H26O3S/c1-15(2)19(11-10-17(21)14-20(22)23-4)16(3)12-13-24-18-8-6-5-7-9-18/h5-9,12,19H,1,10-11,13-14H2,2-4H3/b16-12-/t19-/m0/s1
InChIKeyHJYXFLOGBIZPRH-UIRWJGRMSA-N
XLogP4.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (Z,6S)-7-methyl-3-oxo-9-phenylsulfanyl-6-prop-1-en-2-ylnon-7-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-methyl-4-phenylsulfanylbut-2-enal
CID 11264002
methyl 3-benzoylbut-3-enoate
CID 10845850
methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate
CID 13347330
methyl 3-oxo-6-phenylhexanoate
CID 12701554
methyl 5-hydroxy-3-oxo-5-phenylpentanoate
CID 11020460
methyl 5-benzylsulfanyl-3-oxopentanoate
CID 54449013
5-phenylsulfanylpent-3-en-2-one
CID 57042164
methyl (6R)-6-methyl-3-oxooct-7-enoate
CID 134731255
methyl 3-methyl-4-phenylsulfanylbut-2-enoate
CID 71404233
[4-(3-methoxy-3-oxopropyl)sulfanylphenyl] 2-methylprop-2-enoate
CID 70403164
methyl 4-methylboranyl-4-phenylsulfanylbutanoate
CID 142153831
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442

Frequently Asked Questions

What is the IUPAC name of methyl (Z,6S)-7-methyl-3-oxo-9-phenylsulfanyl-6-prop-1-en-2-ylnon-7-enoate?
The IUPAC name of methyl (Z,6S)-7-methyl-3-oxo-9-phenylsulfanyl-6-prop-1-en-2-ylnon-7-enoate (CID 10871706) is methyl (Z,6S)-7-methyl-3-oxo-9-phenylsulfanyl-6-prop-1-en-2-ylnon-7-enoate.
What is the SMILES notation for methyl (Z,6S)-7-methyl-3-oxo-9-phenylsulfanyl-6-prop-1-en-2-ylnon-7-enoate?
The canonical SMILES for methyl (Z,6S)-7-methyl-3-oxo-9-phenylsulfanyl-6-prop-1-en-2-ylnon-7-enoate is C=C(C)[C@H](CCC(=O)CC(=O)OC)/C(C)=C\CSc1ccccc1.
What is the InChIKey of methyl (Z,6S)-7-methyl-3-oxo-9-phenylsulfanyl-6-prop-1-en-2-ylnon-7-enoate?
The InChIKey is HJYXFLOGBIZPRH-UIRWJGRMSA-N. The full InChI is InChI=1S/C20H26O3S/c1-15(2)19(11-10-17(21)14-20(22)23-4)16(3)12-13-24-18-8-6-5-7-9-18/h5-9,12,19H,1,10-11,13-14H2,2-4H3/b16-12-/t19-/m0/s1.
What are the key properties of methyl (Z,6S)-7-methyl-3-oxo-9-phenylsulfanyl-6-prop-1-en-2-ylnon-7-enoate?
methyl (Z,6S)-7-methyl-3-oxo-9-phenylsulfanyl-6-prop-1-en-2-ylnon-7-enoate has a molecular weight of 346.49 g/mol, XLogP of 4.83, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,6S)-7-methyl-3-oxo-9-phenylsulfanyl-6-prop-1-en-2-ylnon-7-enoate is sourced from PubChem (CID 10871706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).