1-[2,4-bis(phenylsulfanyl)phenyl]ethyl prop-2-enoate

C23H20O2S2 — CID 118070006

IUPAC1-[2,4-bis(phenylsulfanyl)phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)c1ccc(Sc2ccccc2)cc1Sc1ccccc1
InChIInChI=1S/C23H20O2S2/c1-3-23(24)25-17(2)21-15-14-20(26-18-10-6-4-7-11-18)16-22(21)27-19-12-8-5-9-13-19/h3-17H,1H2,2H3
InChIKeyHTAARECOGIYFTM-UHFFFAOYSA-N
MW392.55 g/mol
LogP6.78
Rot. Bonds7

About 1-[2,4-bis(phenylsulfanyl)phenyl]ethyl prop-2-enoate

1-[2,4-bis(phenylsulfanyl)phenyl]ethyl prop-2-enoate (PubChem CID 118070006) has the molecular formula C23H20O2S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 1-[2,4-bis(phenylsulfanyl)phenyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name1-[2,4-bis(phenylsulfanyl)phenyl]ethyl prop-2-enoate
PubChem CID118070006
Molecular FormulaC23H20O2S2
Molecular Weight392.55 g/mol
Exact Mass392.09
IUPAC Name1-[2,4-bis(phenylsulfanyl)phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)c1ccc(Sc2ccccc2)cc1Sc1ccccc1
InChIInChI=1S/C23H20O2S2/c1-3-23(24)25-17(2)21-15-14-20(26-18-10-6-4-7-11-18)16-22(21)27-19-12-8-5-9-13-19/h3-17H,1H2,2H3
InChIKeyHTAARECOGIYFTM-UHFFFAOYSA-N
XLogP6.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2-methoxyethoxy)ethyl]-2,4-bis(phenylsulfanyl)benzene
CID 144842035
1-phenylethyl prop-2-enoate
CID 175321764
[1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate
CID 23111056
1-(2-acetyloxyphenyl)ethyl prop-2-enoate
CID 175062364
1-[2-(methylamino)phenyl]ethyl prop-2-enoate
CID 70261279
1-(2-naphthalen-2-ylsulfanyl-4-phenylsulfanylphenyl)ethanol
CID 151731354
3,4-bis(1-prop-2-enoyloxyethyl)phthalic acid
CID 18934233
1-(4-methylsulfanylphenyl)ethyl prop-2-enoate
CID 156761876
[2,4,6-tris(naphthalen-2-ylsulfanyl)phenyl]methyl prop-2-enoate
CID 118070045
1-[3-phenylsulfanyl-4-[2-phenylsulfanyl-9,10-bis(2-prop-2-enoyloxypropyl)anthracen-1-yl]oxy-10-(2-prop-2-enoyloxypropyl)anthracen-9-yl]propan-2-yl prop-2-enoate
CID 138558706
[3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 59739137
1-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)ethyl prop-2-enoate
CID 163701901

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(phenylsulfanyl)phenyl]ethyl prop-2-enoate?
The IUPAC name of 1-[2,4-bis(phenylsulfanyl)phenyl]ethyl prop-2-enoate (CID 118070006) is 1-[2,4-bis(phenylsulfanyl)phenyl]ethyl prop-2-enoate.
What is the SMILES notation for 1-[2,4-bis(phenylsulfanyl)phenyl]ethyl prop-2-enoate?
The canonical SMILES for 1-[2,4-bis(phenylsulfanyl)phenyl]ethyl prop-2-enoate is C=CC(=O)OC(C)c1ccc(Sc2ccccc2)cc1Sc1ccccc1.
What is the InChIKey of 1-[2,4-bis(phenylsulfanyl)phenyl]ethyl prop-2-enoate?
The InChIKey is HTAARECOGIYFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O2S2/c1-3-23(24)25-17(2)21-15-14-20(26-18-10-6-4-7-11-18)16-22(21)27-19-12-8-5-9-13-19/h3-17H,1H2,2H3.
What are the key properties of 1-[2,4-bis(phenylsulfanyl)phenyl]ethyl prop-2-enoate?
1-[2,4-bis(phenylsulfanyl)phenyl]ethyl prop-2-enoate has a molecular weight of 392.55 g/mol, XLogP of 6.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(phenylsulfanyl)phenyl]ethyl prop-2-enoate is sourced from PubChem (CID 118070006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).