2-phenylpropan-2-yl 4-benzoylbenzenecarbodithioate

C23H20OS2 — CID 59819125

IUPAC2-phenylpropan-2-yl 4-benzoylbenzenecarbodithioate
SMILESCC(C)(SC(=S)c1ccc(C(=O)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C23H20OS2/c1-23(2,20-11-7-4-8-12-20)26-22(25)19-15-13-18(14-16-19)21(24)17-9-5-3-6-10-17/h3-16H,1-2H3
InChIKeyYTBDBEDSTWZORT-UHFFFAOYSA-N
MW376.55 g/mol
LogP6.26
Rot. Bonds5

About 2-phenylpropan-2-yl 4-benzoylbenzenecarbodithioate

2-phenylpropan-2-yl 4-benzoylbenzenecarbodithioate (PubChem CID 59819125) has the molecular formula C23H20OS2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 2-phenylpropan-2-yl 4-benzoylbenzenecarbodithioate.

Molecular Properties

Compound Name2-phenylpropan-2-yl 4-benzoylbenzenecarbodithioate
PubChem CID59819125
Molecular FormulaC23H20OS2
Molecular Weight376.55 g/mol
Exact Mass376.10
IUPAC Name2-phenylpropan-2-yl 4-benzoylbenzenecarbodithioate
SMILESCC(C)(SC(=S)c1ccc(C(=O)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C23H20OS2/c1-23(2,20-11-7-4-8-12-20)26-22(25)19-15-13-18(14-16-19)21(24)17-9-5-3-6-10-17/h3-16H,1-2H3
InChIKeyYTBDBEDSTWZORT-UHFFFAOYSA-N
XLogP6.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.55
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[chloro(diphenyl)methyl]phenyl]-phenylmethanone
CID 12666774
2,2-dimethylpropane;diphenylmethanone
CID 159191976
2,3,3-trimethylbutan-2-yl benzenecarbodithioate
CID 59257508
S-(2-phenylpropan-2-yl) chloromethanethioate
CID 13089654
disodium;diphenylmethanone
CID 19380838
fluoro 2-(benzenecarbonothioylsulfanyl)-2-methylpropanoate
CID 144720077
diphenylmethanone;ethane
CID 158014879
diphenylmethanone
CID 3102
lithium;1,1-diphenylethanol;diphenylmethanone;ethane;hydride
CID 159858398
2-phenylpropan-2-yl naphthalene-1-carbodithioate
CID 10193325
2-(3-benzoylphenyl)-2-hydroxypropanoic acid;ethane
CID 143590159
tetrakis(carbonochloridic acid);diphenylmethanone
CID 173240243

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropan-2-yl 4-benzoylbenzenecarbodithioate?
The IUPAC name of 2-phenylpropan-2-yl 4-benzoylbenzenecarbodithioate (CID 59819125) is 2-phenylpropan-2-yl 4-benzoylbenzenecarbodithioate.
What is the SMILES notation for 2-phenylpropan-2-yl 4-benzoylbenzenecarbodithioate?
The canonical SMILES for 2-phenylpropan-2-yl 4-benzoylbenzenecarbodithioate is CC(C)(SC(=S)c1ccc(C(=O)c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of 2-phenylpropan-2-yl 4-benzoylbenzenecarbodithioate?
The InChIKey is YTBDBEDSTWZORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20OS2/c1-23(2,20-11-7-4-8-12-20)26-22(25)19-15-13-18(14-16-19)21(24)17-9-5-3-6-10-17/h3-16H,1-2H3.
What are the key properties of 2-phenylpropan-2-yl 4-benzoylbenzenecarbodithioate?
2-phenylpropan-2-yl 4-benzoylbenzenecarbodithioate has a molecular weight of 376.55 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropan-2-yl 4-benzoylbenzenecarbodithioate is sourced from PubChem (CID 59819125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).