[2,4,6-tris(naphthalen-2-ylsulfanyl)phenyl]methyl prop-2-enoate

C40H28O2S3 — CID 118070045

IUPAC[2,4,6-tris(naphthalen-2-ylsulfanyl)phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1c(Sc2ccc3ccccc3c2)cc(Sc2ccc3ccccc3c2)cc1Sc1ccc2ccccc2c1
InChIInChI=1S/C40H28O2S3/c1-2-40(41)42-26-37-38(44-34-19-16-28-10-4-7-13-31(28)22-34)24-36(43-33-18-15-27-9-3-6-12-30(27)21-33)25-39(37)45-35-20-17-29-11-5-8-14-32(29)23-35/h2-25H,1,26H2
InChIKeySWAVGONLOZJKEC-UHFFFAOYSA-N
MW636.86 g/mol
LogP11.83
Rot. Bonds9

About [2,4,6-tris(naphthalen-2-ylsulfanyl)phenyl]methyl prop-2-enoate

[2,4,6-tris(naphthalen-2-ylsulfanyl)phenyl]methyl prop-2-enoate (PubChem CID 118070045) has the molecular formula C40H28O2S3 and a molecular weight of 636.86 g/mol. Its IUPAC name is [2,4,6-tris(naphthalen-2-ylsulfanyl)phenyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[2,4,6-tris(naphthalen-2-ylsulfanyl)phenyl]methyl prop-2-enoate
PubChem CID118070045
Molecular FormulaC40H28O2S3
Molecular Weight636.86 g/mol
Exact Mass636.13
IUPAC Name[2,4,6-tris(naphthalen-2-ylsulfanyl)phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1c(Sc2ccc3ccccc3c2)cc(Sc2ccc3ccccc3c2)cc1Sc1ccc2ccccc2c1
InChIInChI=1S/C40H28O2S3/c1-2-40(41)42-26-37-38(44-34-19-16-28-10-4-7-13-31(28)22-34)24-36(43-33-18-15-27-9-3-6-12-30(27)21-33)25-39(37)45-35-20-17-29-11-5-8-14-32(29)23-35/h2-25H,1,26H2
InChIKeySWAVGONLOZJKEC-UHFFFAOYSA-N
XLogP11.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.86
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 159481428
CID 159481428
anthracen-2-ylmethyl prop-2-enoate
CID 163424587
[4-[4-(4-prop-2-enoyloxyphenyl)sulfanylphenyl]sulfanylphenyl] prop-2-enoate
CID 59739086
(2-hydroxy-2-naphthalen-2-yloxyethyl) prop-2-enoate
CID 118222401
1-[2,4-bis(phenylsulfanyl)phenyl]ethyl prop-2-enoate
CID 118070006
(2-hydroxy-3-naphthalen-2-yloxypropyl) prop-2-enoate
CID 58021551
11-naphthalen-2-yloxyundecyl prop-2-enoate
CID 164916140
6-naphthalen-2-yloxyhexyl prop-2-enoate
CID 22598602
[(1R)-1-naphthalen-2-ylbut-3-enyl] prop-2-enoate
CID 67366945
[bromo(naphthalen-2-yl)methyl] prop-2-enoate
CID 134562341
[1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate
CID 23111056
(2,6-dichlorophenyl)methyl 2-naphthalen-2-ylsulfanylacetate
CID 7795777

Frequently Asked Questions

What is the IUPAC name of [2,4,6-tris(naphthalen-2-ylsulfanyl)phenyl]methyl prop-2-enoate?
The IUPAC name of [2,4,6-tris(naphthalen-2-ylsulfanyl)phenyl]methyl prop-2-enoate (CID 118070045) is [2,4,6-tris(naphthalen-2-ylsulfanyl)phenyl]methyl prop-2-enoate.
What is the SMILES notation for [2,4,6-tris(naphthalen-2-ylsulfanyl)phenyl]methyl prop-2-enoate?
The canonical SMILES for [2,4,6-tris(naphthalen-2-ylsulfanyl)phenyl]methyl prop-2-enoate is C=CC(=O)OCc1c(Sc2ccc3ccccc3c2)cc(Sc2ccc3ccccc3c2)cc1Sc1ccc2ccccc2c1.
What is the InChIKey of [2,4,6-tris(naphthalen-2-ylsulfanyl)phenyl]methyl prop-2-enoate?
The InChIKey is SWAVGONLOZJKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28O2S3/c1-2-40(41)42-26-37-38(44-34-19-16-28-10-4-7-13-31(28)22-34)24-36(43-33-18-15-27-9-3-6-12-30(27)21-33)25-39(37)45-35-20-17-29-11-5-8-14-32(29)23-35/h2-25H,1,26H2.
What are the key properties of [2,4,6-tris(naphthalen-2-ylsulfanyl)phenyl]methyl prop-2-enoate?
[2,4,6-tris(naphthalen-2-ylsulfanyl)phenyl]methyl prop-2-enoate has a molecular weight of 636.86 g/mol, XLogP of 11.83, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4,6-tris(naphthalen-2-ylsulfanyl)phenyl]methyl prop-2-enoate is sourced from PubChem (CID 118070045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).