(4-acetyl-3,5-dimethylphenyl)methyl benzenecarbodithioate

C18H18OS2 — CID 155346739

IUPAC(4-acetyl-3,5-dimethylphenyl)methyl benzenecarbodithioate
SMILESCC(=O)c1c(C)cc(CSC(=S)c2ccccc2)cc1C
InChIInChI=1S/C18H18OS2/c1-12-9-15(10-13(2)17(12)14(3)19)11-21-18(20)16-7-5-4-6-8-16/h4-10H,11H2,1-3H3
InChIKeyPJZBQJCDLVADPM-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.11
Rot. Bonds4

About (4-acetyl-3,5-dimethylphenyl)methyl benzenecarbodithioate

(4-acetyl-3,5-dimethylphenyl)methyl benzenecarbodithioate (PubChem CID 155346739) has the molecular formula C18H18OS2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (4-acetyl-3,5-dimethylphenyl)methyl benzenecarbodithioate.

Molecular Properties

Compound Name(4-acetyl-3,5-dimethylphenyl)methyl benzenecarbodithioate
PubChem CID155346739
Molecular FormulaC18H18OS2
Molecular Weight314.47 g/mol
Exact Mass314.08
IUPAC Name(4-acetyl-3,5-dimethylphenyl)methyl benzenecarbodithioate
SMILESCC(=O)c1c(C)cc(CSC(=S)c2ccccc2)cc1C
InChIInChI=1S/C18H18OS2/c1-12-9-15(10-13(2)17(12)14(3)19)11-21-18(20)16-7-5-4-6-8-16/h4-10H,11H2,1-3H3
InChIKeyPJZBQJCDLVADPM-UHFFFAOYSA-N
XLogP5.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-[[4-(ethanethioylsulfanylmethyl)-2,6-dimethylbenzoyl]-phenylphosphoryl]carbonyl-3,5-dimethylphenyl]methyl ethanedithioate
CID 158535793
3-(benzenecarbonothioylsulfanylmethyl)-5-formylbenzoic acid
CID 145333705
(4-bromophenyl)methyl benzenecarbodithioate
CID 101118785
ethyl benzenecarbodithioate
CID 578579
(4-cyanophenyl)methyl benzenecarbodithioate
CID 101118786
(3-amino-2,2-dimethyl-3-oxopropyl) benzenecarbodithioate
CID 87669715
S-(benzenecarbonothioyl) ethanethioate
CID 12719718
[2,3,4-tris(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate
CID 54560307
[4-(2-trimethoxysilylethyl)phenyl]methyl benzenecarbodithioate
CID 59524532
2-phenylethyl benzenecarbodithioate
CID 23390622
diphenylphosphoryl-[4-[[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyldisulfanyl]methyl]-2,6-dimethylphenyl]methanone
CID 146633194
2-(2-methylprop-2-enoylamino)ethyl benzenecarbodithioate
CID 142475836

Frequently Asked Questions

What is the IUPAC name of (4-acetyl-3,5-dimethylphenyl)methyl benzenecarbodithioate?
The IUPAC name of (4-acetyl-3,5-dimethylphenyl)methyl benzenecarbodithioate (CID 155346739) is (4-acetyl-3,5-dimethylphenyl)methyl benzenecarbodithioate.
What is the SMILES notation for (4-acetyl-3,5-dimethylphenyl)methyl benzenecarbodithioate?
The canonical SMILES for (4-acetyl-3,5-dimethylphenyl)methyl benzenecarbodithioate is CC(=O)c1c(C)cc(CSC(=S)c2ccccc2)cc1C.
What is the InChIKey of (4-acetyl-3,5-dimethylphenyl)methyl benzenecarbodithioate?
The InChIKey is PJZBQJCDLVADPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18OS2/c1-12-9-15(10-13(2)17(12)14(3)19)11-21-18(20)16-7-5-4-6-8-16/h4-10H,11H2,1-3H3.
What are the key properties of (4-acetyl-3,5-dimethylphenyl)methyl benzenecarbodithioate?
(4-acetyl-3,5-dimethylphenyl)methyl benzenecarbodithioate has a molecular weight of 314.47 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-3,5-dimethylphenyl)methyl benzenecarbodithioate is sourced from PubChem (CID 155346739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).