(2,4,6-triphenylthiopyran-1-yl) acetate

C25H20O2S — CID 12657262

IUPAC(2,4,6-triphenylthiopyran-1-yl) acetate
SMILESCC(=O)OS1=C(c2ccccc2)C=C(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C25H20O2S/c1-19(26)27-28-24(21-13-7-3-8-14-21)17-23(20-11-5-2-6-12-20)18-25(28)22-15-9-4-10-16-22/h2-18H,1H3
InChIKeyZCDRTGAOTLTJNK-UHFFFAOYSA-N
MW384.50 g/mol
LogP6.09
Rot. Bonds4

About (2,4,6-triphenylthiopyran-1-yl) acetate

(2,4,6-triphenylthiopyran-1-yl) acetate (PubChem CID 12657262) has the molecular formula C25H20O2S and a molecular weight of 384.50 g/mol. Its IUPAC name is (2,4,6-triphenylthiopyran-1-yl) acetate.

Molecular Properties

Compound Name(2,4,6-triphenylthiopyran-1-yl) acetate
PubChem CID12657262
Molecular FormulaC25H20O2S
Molecular Weight384.50 g/mol
Exact Mass384.12
IUPAC Name(2,4,6-triphenylthiopyran-1-yl) acetate
SMILESCC(=O)OS1=C(c2ccccc2)C=C(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C25H20O2S/c1-19(26)27-28-24(21-13-7-3-8-14-21)17-23(20-11-5-2-6-12-20)18-25(28)22-15-9-4-10-16-22/h2-18H,1H3
InChIKeyZCDRTGAOTLTJNK-UHFFFAOYSA-N
XLogP6.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.50
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[1-chloro-6-[4-(dimethylamino)phenyl]-4-phenylthiopyran-2-yl]-N,N-dimethylaniline
CID 162408083
1,1'-biphenyl;palladium(2+);diacetate
CID 173036521
acetic acid;1,1'-biphenyl;ethane
CID 91464981
acetic acid;1,1'-biphenyl;zinc
CID 70522083
2-ethylsulfanyl-1-iodo-4,6-diphenylthiopyran
CID 134911240
1-azulen-2-ylethanone
CID 15255141
[3-(3-phenylbenzoyl)phenyl] acetate
CID 131863068
acetic acid;1-iodosyl-4-phenylbenzene
CID 160591801
CID 45050262
CID 45050262
bicyclo[3.1.0]hexa-1(6),2,4-triene;2-oxopropanoic acid
CID 174739505
(2,4-diphenylphenyl) acetate
CID 57057849
(2-hydroxy-5-phenylphenyl) acetate
CID 19755516

Frequently Asked Questions

What is the IUPAC name of (2,4,6-triphenylthiopyran-1-yl) acetate?
The IUPAC name of (2,4,6-triphenylthiopyran-1-yl) acetate (CID 12657262) is (2,4,6-triphenylthiopyran-1-yl) acetate.
What is the SMILES notation for (2,4,6-triphenylthiopyran-1-yl) acetate?
The canonical SMILES for (2,4,6-triphenylthiopyran-1-yl) acetate is CC(=O)OS1=C(c2ccccc2)C=C(c2ccccc2)C=C1c1ccccc1.
What is the InChIKey of (2,4,6-triphenylthiopyran-1-yl) acetate?
The InChIKey is ZCDRTGAOTLTJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O2S/c1-19(26)27-28-24(21-13-7-3-8-14-21)17-23(20-11-5-2-6-12-20)18-25(28)22-15-9-4-10-16-22/h2-18H,1H3.
What are the key properties of (2,4,6-triphenylthiopyran-1-yl) acetate?
(2,4,6-triphenylthiopyran-1-yl) acetate has a molecular weight of 384.50 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-triphenylthiopyran-1-yl) acetate is sourced from PubChem (CID 12657262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).