2-[4-(4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylethyl prop-2-enoate

C19H20O2S3 — CID 90919294

IUPAC2-[4-(4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylethyl prop-2-enoate
SMILESC=CC(=O)OCCSc1ccc(Sc2ccc(SCC)cc2)cc1
InChIInChI=1S/C19H20O2S3/c1-3-19(20)21-13-14-23-16-7-11-18(12-8-16)24-17-9-5-15(6-10-17)22-4-2/h3,5-12H,1,4,13-14H2,2H3
InChIKeyYVFZYYCVBRNOQO-UHFFFAOYSA-N
MW376.57 g/mol
LogP5.77
Rot. Bonds9

About 2-[4-(4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylethyl prop-2-enoate

2-[4-(4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylethyl prop-2-enoate (PubChem CID 90919294) has the molecular formula C19H20O2S3 and a molecular weight of 376.57 g/mol. Its IUPAC name is 2-[4-(4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-(4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylethyl prop-2-enoate
PubChem CID90919294
Molecular FormulaC19H20O2S3
Molecular Weight376.57 g/mol
Exact Mass376.06
IUPAC Name2-[4-(4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylethyl prop-2-enoate
SMILESC=CC(=O)OCCSc1ccc(Sc2ccc(SCC)cc2)cc1
InChIInChI=1S/C19H20O2S3/c1-3-19(20)21-13-14-23-16-7-11-18(12-8-16)24-17-9-5-15(6-10-17)22-4-2/h3,5-12H,1,4,13-14H2,2H3
InChIKeyYVFZYYCVBRNOQO-UHFFFAOYSA-N
XLogP5.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.57
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(4-prop-2-enoyloxyphenyl)sulfanylphenyl]sulfanylphenyl] prop-2-enoate
CID 59739086
11-(4-chlorophenyl)sulfanylundecyl prop-2-enoate
CID 169195857
5-(4-phenylphenyl)sulfanylpentyl prop-2-enoate
CID 118222523
2-naphthalen-1-ylsulfanylethyl prop-2-enoate
CID 57077168
2-[2-[4-[4-[2-(2-acetyloxyethylcarbamoyloxy)ethylsulfanyl]phenyl]sulfonylphenyl]sulfanylethoxycarbonylamino]ethyl prop-2-enoate
CID 163640724
2-(1,3-thiazol-4-ylsulfanyl)ethyl prop-2-enoate
CID 59502608
2-propan-2-ylsulfanylethyl prop-2-enoate
CID 58422252
2-[2-chloro-4-[3-chloro-4-(2-prop-2-enoyloxyethoxy)phenyl]sulfanylphenoxy]ethyl prop-2-enoate
CID 139668891
2-[4-[2-[4-[[2-methyl-4-[4-[2-[4-(2-prop-2-enoyloxyethylsulfanyl)phenyl]ethynyl]phenyl]phenoxy]methyl]phenyl]ethynyl]phenyl]sulfanylethyl prop-2-enoate
CID 171608119
2-bis(ethylsulfanyl)phosphinothioylsulfanylethyl prop-2-enoate
CID 170529176
2-[(10-oxo-9H-thioxanthen-2-yl)sulfanyl]ethyl prop-2-enoate
CID 67764157
2-[4-[2-[4-[[3-methyl-4-[2-[2-methyl-4-(2-prop-2-enoyloxyethylsulfanyl)phenyl]ethynyl]phenyl]methylsulfanyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate
CID 167346094

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylethyl prop-2-enoate?
The IUPAC name of 2-[4-(4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylethyl prop-2-enoate (CID 90919294) is 2-[4-(4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylethyl prop-2-enoate.
What is the SMILES notation for 2-[4-(4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylethyl prop-2-enoate?
The canonical SMILES for 2-[4-(4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylethyl prop-2-enoate is C=CC(=O)OCCSc1ccc(Sc2ccc(SCC)cc2)cc1.
What is the InChIKey of 2-[4-(4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylethyl prop-2-enoate?
The InChIKey is YVFZYYCVBRNOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2S3/c1-3-19(20)21-13-14-23-16-7-11-18(12-8-16)24-17-9-5-15(6-10-17)22-4-2/h3,5-12H,1,4,13-14H2,2H3.
What are the key properties of 2-[4-(4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylethyl prop-2-enoate?
2-[4-(4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylethyl prop-2-enoate has a molecular weight of 376.57 g/mol, XLogP of 5.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylethyl prop-2-enoate is sourced from PubChem (CID 90919294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).