methyl 2-(3-phenylhex-5-enoylsulfanyl)benzoate

C20H20O3S — CID 10854653

IUPACmethyl 2-(3-phenylhex-5-enoylsulfanyl)benzoate
SMILESC=CCC(CC(=O)Sc1ccccc1C(=O)OC)c1ccccc1
InChIInChI=1S/C20H20O3S/c1-3-9-16(15-10-5-4-6-11-15)14-19(21)24-18-13-8-7-12-17(18)20(22)23-2/h3-8,10-13,16H,1,9,14H2,2H3
InChIKeyANBWLTDUXYRVDQ-UHFFFAOYSA-N
MW340.44 g/mol
LogP4.84
Rot. Bonds7

About methyl 2-(3-phenylhex-5-enoylsulfanyl)benzoate

methyl 2-(3-phenylhex-5-enoylsulfanyl)benzoate (PubChem CID 10854653) has the molecular formula C20H20O3S and a molecular weight of 340.44 g/mol. Its IUPAC name is methyl 2-(3-phenylhex-5-enoylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(3-phenylhex-5-enoylsulfanyl)benzoate
PubChem CID10854653
Molecular FormulaC20H20O3S
Molecular Weight340.44 g/mol
Exact Mass340.11
IUPAC Namemethyl 2-(3-phenylhex-5-enoylsulfanyl)benzoate
SMILESC=CCC(CC(=O)Sc1ccccc1C(=O)OC)c1ccccc1
InChIInChI=1S/C20H20O3S/c1-3-9-16(15-10-5-4-6-11-15)14-19(21)24-18-13-8-7-12-17(18)20(22)23-2/h3-8,10-13,16H,1,9,14H2,2H3
InChIKeyANBWLTDUXYRVDQ-UHFFFAOYSA-N
XLogP4.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate
CID 139077715
hepta-1,6-dien-4-ylbenzene;phthalic acid
CID 66933649
ethyl 3-phenylhex-5-enoate
CID 11481375
methyl 4-[(3R)-hex-5-en-3-yl]benzoate
CID 129405819
(3S)-1,3-diphenylhex-5-en-1-one
CID 11288162
methyl 2-[(1R)-1-aminobut-3-enyl]benzoate;hydrochloride
CID 171211058
methyl 2-(2-methylpropanoylsulfanyl)benzoate
CID 101020581
methyl 2-(dimethylcarbamoylsulfanyl)benzoate
CID 21014334
methyl 2-(3-methylbutylsulfanyl)benzoate
CID 91715638
methyl 3-(4-hydroxyphenyl)hex-5-enoate
CID 72533954
methyl 2-(diethylaminosulfanyl)benzoate
CID 101151358
methyl 2-(1-phenylbut-3-enoxy)acetate
CID 11775632

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-phenylhex-5-enoylsulfanyl)benzoate?
The IUPAC name of methyl 2-(3-phenylhex-5-enoylsulfanyl)benzoate (CID 10854653) is methyl 2-(3-phenylhex-5-enoylsulfanyl)benzoate.
What is the SMILES notation for methyl 2-(3-phenylhex-5-enoylsulfanyl)benzoate?
The canonical SMILES for methyl 2-(3-phenylhex-5-enoylsulfanyl)benzoate is C=CCC(CC(=O)Sc1ccccc1C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 2-(3-phenylhex-5-enoylsulfanyl)benzoate?
The InChIKey is ANBWLTDUXYRVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3S/c1-3-9-16(15-10-5-4-6-11-15)14-19(21)24-18-13-8-7-12-17(18)20(22)23-2/h3-8,10-13,16H,1,9,14H2,2H3.
What are the key properties of methyl 2-(3-phenylhex-5-enoylsulfanyl)benzoate?
methyl 2-(3-phenylhex-5-enoylsulfanyl)benzoate has a molecular weight of 340.44 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-phenylhex-5-enoylsulfanyl)benzoate is sourced from PubChem (CID 10854653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).