S-(4-fluorophenyl) (E)-3-(4-methoxynaphthalen-1-yl)prop-2-enethioate

C20H15FO2S — CID 6164464

IUPACS-(4-fluorophenyl) (E)-3-(4-methoxynaphthalen-1-yl)prop-2-enethioate
SMILESCOc1ccc(/C=C/C(=O)Sc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C20H15FO2S/c1-23-19-12-6-14(17-4-2-3-5-18(17)19)7-13-20(22)24-16-10-8-15(21)9-11-16/h2-13H,1H3/b13-7+
InChIKeyFIDFIHQEYQMZOK-NTUHNPAUSA-N
MW338.40 g/mol
LogP5.32
Rot. Bonds4

About S-(4-fluorophenyl) (E)-3-(4-methoxynaphthalen-1-yl)prop-2-enethioate

S-(4-fluorophenyl) (E)-3-(4-methoxynaphthalen-1-yl)prop-2-enethioate (PubChem CID 6164464) has the molecular formula C20H15FO2S and a molecular weight of 338.40 g/mol. Its IUPAC name is S-(4-fluorophenyl) (E)-3-(4-methoxynaphthalen-1-yl)prop-2-enethioate.

Molecular Properties

Compound NameS-(4-fluorophenyl) (E)-3-(4-methoxynaphthalen-1-yl)prop-2-enethioate
PubChem CID6164464
Molecular FormulaC20H15FO2S
Molecular Weight338.40 g/mol
Exact Mass338.08
IUPAC NameS-(4-fluorophenyl) (E)-3-(4-methoxynaphthalen-1-yl)prop-2-enethioate
SMILESCOc1ccc(/C=C/C(=O)Sc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C20H15FO2S/c1-23-19-12-6-14(17-4-2-3-5-18(17)19)7-13-20(22)24-16-10-8-15(21)9-11-16/h2-13H,1H3/b13-7+
InChIKeyFIDFIHQEYQMZOK-NTUHNPAUSA-N
XLogP5.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.40
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54454091
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-en-1-one
CID 142740667
3-(2,3-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 70557139
1-(5-bromo-2-hydroxyphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-en-1-one
CID 154574212
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxynaphthalen-1-yl)prop-2-enamide
CID 11326773
1-methoxy-4-[(1E,3E,4Z)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)hexa-1,4-dienyl]naphthalene
CID 89468170
N-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4797449
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;hydrochloride
CID 67932513
1-(2,2-dibromoethenyl)-4-methoxynaphthalene
CID 154991789
(E)-N-(2,4-difluorophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 126413661
1-methoxy-4-[2-(4-methoxyphenyl)ethenyl]naphthalene
CID 5092945
(E)-3-(2,3-dimethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9441423

Frequently Asked Questions

What is the IUPAC name of S-(4-fluorophenyl) (E)-3-(4-methoxynaphthalen-1-yl)prop-2-enethioate?
The IUPAC name of S-(4-fluorophenyl) (E)-3-(4-methoxynaphthalen-1-yl)prop-2-enethioate (CID 6164464) is S-(4-fluorophenyl) (E)-3-(4-methoxynaphthalen-1-yl)prop-2-enethioate.
What is the SMILES notation for S-(4-fluorophenyl) (E)-3-(4-methoxynaphthalen-1-yl)prop-2-enethioate?
The canonical SMILES for S-(4-fluorophenyl) (E)-3-(4-methoxynaphthalen-1-yl)prop-2-enethioate is COc1ccc(/C=C/C(=O)Sc2ccc(F)cc2)c2ccccc12.
What is the InChIKey of S-(4-fluorophenyl) (E)-3-(4-methoxynaphthalen-1-yl)prop-2-enethioate?
The InChIKey is FIDFIHQEYQMZOK-NTUHNPAUSA-N. The full InChI is InChI=1S/C20H15FO2S/c1-23-19-12-6-14(17-4-2-3-5-18(17)19)7-13-20(22)24-16-10-8-15(21)9-11-16/h2-13H,1H3/b13-7+.
What are the key properties of S-(4-fluorophenyl) (E)-3-(4-methoxynaphthalen-1-yl)prop-2-enethioate?
S-(4-fluorophenyl) (E)-3-(4-methoxynaphthalen-1-yl)prop-2-enethioate has a molecular weight of 338.40 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-fluorophenyl) (E)-3-(4-methoxynaphthalen-1-yl)prop-2-enethioate is sourced from PubChem (CID 6164464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).