[3-(2-phenyl-1,3-dithian-2-yl)phenyl] 2-methylprop-2-enoate

C20H20O2S2 — CID 20697395

IUPAC[3-(2-phenyl-1,3-dithian-2-yl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cccc(C2(c3ccccc3)SCCCS2)c1
InChIInChI=1S/C20H20O2S2/c1-15(2)19(21)22-18-11-6-10-17(14-18)20(23-12-7-13-24-20)16-8-4-3-5-9-16/h3-6,8-11,14H,1,7,12-13H2,2H3
InChIKeyRHDNVCXWIRDFCP-UHFFFAOYSA-N
MW356.51 g/mol
LogP5.24
Rot. Bonds4

About [3-(2-phenyl-1,3-dithian-2-yl)phenyl] 2-methylprop-2-enoate

[3-(2-phenyl-1,3-dithian-2-yl)phenyl] 2-methylprop-2-enoate (PubChem CID 20697395) has the molecular formula C20H20O2S2 and a molecular weight of 356.51 g/mol. Its IUPAC name is [3-(2-phenyl-1,3-dithian-2-yl)phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(2-phenyl-1,3-dithian-2-yl)phenyl] 2-methylprop-2-enoate
PubChem CID20697395
Molecular FormulaC20H20O2S2
Molecular Weight356.51 g/mol
Exact Mass356.09
IUPAC Name[3-(2-phenyl-1,3-dithian-2-yl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cccc(C2(c3ccccc3)SCCCS2)c1
InChIInChI=1S/C20H20O2S2/c1-15(2)19(21)22-18-11-6-10-17(14-18)20(23-12-7-13-24-20)16-8-4-3-5-9-16/h3-6,8-11,14H,1,7,12-13H2,2H3
InChIKeyRHDNVCXWIRDFCP-UHFFFAOYSA-N
XLogP5.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463
[3-[4-[3-(2-methylprop-2-enoyloxy)phenoxy]phenoxy]phenyl] 2-methylprop-2-enoate
CID 59739192
[3-[3-(2-methylprop-2-enoyloxy)phenyl]sulfanylphenyl] 2-methylprop-2-enoate
CID 22602097
[3-[3-(2-methylprop-2-enoyloxy)phenyl]sulfonylphenyl] 2-methylprop-2-enoate
CID 19360927
[3-(dimethylamino)phenyl] 2-methylprop-2-enoate
CID 18954612
[4-[3-[4-(2-methylprop-2-enoyloxy)phenoxy]phenoxy]phenyl] 2-methylprop-2-enoate
CID 59739254
phenyl 2-methylprop-2-enoate;phenyl prop-2-enoate
CID 20561455
[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate
CID 72524575
[3-[(E)-2-[3,5-bis(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 155004805
2-(2-methylprop-2-enoyloxy)benzoic acid;3-(2-methylprop-2-enoyloxy)benzoic acid
CID 118071852
phenyl 2-methylprop-2-enoate;styrene
CID 22227486
[3-(1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate
CID 3839214

Frequently Asked Questions

What is the IUPAC name of [3-(2-phenyl-1,3-dithian-2-yl)phenyl] 2-methylprop-2-enoate?
The IUPAC name of [3-(2-phenyl-1,3-dithian-2-yl)phenyl] 2-methylprop-2-enoate (CID 20697395) is [3-(2-phenyl-1,3-dithian-2-yl)phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(2-phenyl-1,3-dithian-2-yl)phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(2-phenyl-1,3-dithian-2-yl)phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cccc(C2(c3ccccc3)SCCCS2)c1.
What is the InChIKey of [3-(2-phenyl-1,3-dithian-2-yl)phenyl] 2-methylprop-2-enoate?
The InChIKey is RHDNVCXWIRDFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O2S2/c1-15(2)19(21)22-18-11-6-10-17(14-18)20(23-12-7-13-24-20)16-8-4-3-5-9-16/h3-6,8-11,14H,1,7,12-13H2,2H3.
What are the key properties of [3-(2-phenyl-1,3-dithian-2-yl)phenyl] 2-methylprop-2-enoate?
[3-(2-phenyl-1,3-dithian-2-yl)phenyl] 2-methylprop-2-enoate has a molecular weight of 356.51 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-phenyl-1,3-dithian-2-yl)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 20697395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).