[3,3-difluoro-1-phenyl-2-[(2-phenyl-1,3-dithian-2-yl)methyl]prop-2-enyl] acetate

C22H22F2O2S2 — CID 11122651

IUPAC[3,3-difluoro-1-phenyl-2-[(2-phenyl-1,3-dithian-2-yl)methyl]prop-2-enyl] acetate
SMILESCC(=O)OC(C(CC1(c2ccccc2)SCCCS1)=C(F)F)c1ccccc1
InChIInChI=1S/C22H22F2O2S2/c1-16(25)26-20(17-9-4-2-5-10-17)19(21(23)24)15-22(27-13-8-14-28-22)18-11-6-3-7-12-18/h2-7,9-12,20H,8,13-15H2,1H3
InChIKeySRZGLXWYJXMOKV-UHFFFAOYSA-N
MW420.55 g/mol
LogP6.55
Rot. Bonds6

About [3,3-difluoro-1-phenyl-2-[(2-phenyl-1,3-dithian-2-yl)methyl]prop-2-enyl] acetate

[3,3-difluoro-1-phenyl-2-[(2-phenyl-1,3-dithian-2-yl)methyl]prop-2-enyl] acetate (PubChem CID 11122651) has the molecular formula C22H22F2O2S2 and a molecular weight of 420.55 g/mol. Its IUPAC name is [3,3-difluoro-1-phenyl-2-[(2-phenyl-1,3-dithian-2-yl)methyl]prop-2-enyl] acetate.

Molecular Properties

Compound Name[3,3-difluoro-1-phenyl-2-[(2-phenyl-1,3-dithian-2-yl)methyl]prop-2-enyl] acetate
PubChem CID11122651
Molecular FormulaC22H22F2O2S2
Molecular Weight420.55 g/mol
Exact Mass420.10
IUPAC Name[3,3-difluoro-1-phenyl-2-[(2-phenyl-1,3-dithian-2-yl)methyl]prop-2-enyl] acetate
SMILESCC(=O)OC(C(CC1(c2ccccc2)SCCCS1)=C(F)F)c1ccccc1
InChIInChI=1S/C22H22F2O2S2/c1-16(25)26-20(17-9-4-2-5-10-17)19(21(23)24)15-22(27-13-8-14-28-22)18-11-6-3-7-12-18/h2-7,9-12,20H,8,13-15H2,1H3
InChIKeySRZGLXWYJXMOKV-UHFFFAOYSA-N
XLogP6.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-1-phenyl-2-[(2-phenyl-1,3-dithian-2-yl)methyl]prop-2-enyl] acetate?
The IUPAC name of [3,3-difluoro-1-phenyl-2-[(2-phenyl-1,3-dithian-2-yl)methyl]prop-2-enyl] acetate (CID 11122651) is [3,3-difluoro-1-phenyl-2-[(2-phenyl-1,3-dithian-2-yl)methyl]prop-2-enyl] acetate.
What is the SMILES notation for [3,3-difluoro-1-phenyl-2-[(2-phenyl-1,3-dithian-2-yl)methyl]prop-2-enyl] acetate?
The canonical SMILES for [3,3-difluoro-1-phenyl-2-[(2-phenyl-1,3-dithian-2-yl)methyl]prop-2-enyl] acetate is CC(=O)OC(C(CC1(c2ccccc2)SCCCS1)=C(F)F)c1ccccc1.
What is the InChIKey of [3,3-difluoro-1-phenyl-2-[(2-phenyl-1,3-dithian-2-yl)methyl]prop-2-enyl] acetate?
The InChIKey is SRZGLXWYJXMOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2O2S2/c1-16(25)26-20(17-9-4-2-5-10-17)19(21(23)24)15-22(27-13-8-14-28-22)18-11-6-3-7-12-18/h2-7,9-12,20H,8,13-15H2,1H3.
What are the key properties of [3,3-difluoro-1-phenyl-2-[(2-phenyl-1,3-dithian-2-yl)methyl]prop-2-enyl] acetate?
[3,3-difluoro-1-phenyl-2-[(2-phenyl-1,3-dithian-2-yl)methyl]prop-2-enyl] acetate has a molecular weight of 420.55 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-difluoro-1-phenyl-2-[(2-phenyl-1,3-dithian-2-yl)methyl]prop-2-enyl] acetate is sourced from PubChem (CID 11122651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).