[4-[[4-(ethanethioylsulfanylmethyl)-2,6-dimethylbenzoyl]-phenylphosphoryl]carbonyl-3,5-dimethylphenyl]methyl ethanedithioate

C30H31O3PS4 — CID 158535793

IUPAC[4-[[4-(ethanethioylsulfanylmethyl)-2,6-dimethylbenzoyl]-phenylphosphoryl]carbonyl-3,5-dimethylphenyl]methyl ethanedithioate
SMILESCC(=S)SCc1cc(C)c(C(=O)P(=O)(C(=O)c2c(C)cc(CSC(C)=S)cc2C)c2ccccc2)c(C)c1
InChIInChI=1S/C30H31O3PS4/c1-18-12-24(16-37-22(5)35)13-19(2)27(18)29(31)34(33,26-10-8-7-9-11-26)30(32)28-20(3)14-25(15-21(28)4)17-38-23(6)36/h7-15H,16-17H2,1-6H3
InChIKeyZUSVVUXFCCTQOI-UHFFFAOYSA-N
MW598.82 g/mol
LogP8.75
Rot. Bonds9

About [4-[[4-(ethanethioylsulfanylmethyl)-2,6-dimethylbenzoyl]-phenylphosphoryl]carbonyl-3,5-dimethylphenyl]methyl ethanedithioate

[4-[[4-(ethanethioylsulfanylmethyl)-2,6-dimethylbenzoyl]-phenylphosphoryl]carbonyl-3,5-dimethylphenyl]methyl ethanedithioate (PubChem CID 158535793) has the molecular formula C30H31O3PS4 and a molecular weight of 598.82 g/mol. Its IUPAC name is [4-[[4-(ethanethioylsulfanylmethyl)-2,6-dimethylbenzoyl]-phenylphosphoryl]carbonyl-3,5-dimethylphenyl]methyl ethanedithioate.

Molecular Properties

Compound Name[4-[[4-(ethanethioylsulfanylmethyl)-2,6-dimethylbenzoyl]-phenylphosphoryl]carbonyl-3,5-dimethylphenyl]methyl ethanedithioate
PubChem CID158535793
Molecular FormulaC30H31O3PS4
Molecular Weight598.82 g/mol
Exact Mass598.09
IUPAC Name[4-[[4-(ethanethioylsulfanylmethyl)-2,6-dimethylbenzoyl]-phenylphosphoryl]carbonyl-3,5-dimethylphenyl]methyl ethanedithioate
SMILESCC(=S)SCc1cc(C)c(C(=O)P(=O)(C(=O)c2c(C)cc(CSC(C)=S)cc2C)c2ccccc2)c(C)c1
InChIInChI=1S/C30H31O3PS4/c1-18-12-24(16-37-22(5)35)13-19(2)27(18)29(31)34(33,26-10-8-7-9-11-26)30(32)28-20(3)14-25(15-21(28)4)17-38-23(6)36/h7-15H,16-17H2,1-6H3
InChIKeyZUSVVUXFCCTQOI-UHFFFAOYSA-N
XLogP8.75
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.82
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[[4-(ethanethioylsulfanylmethyl)-2,6-dimethylbenzoyl]-phenylphosphoryl]carbonyl-3,5-dimethylphenyl]methyl ethanedithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diphenylphosphoryl-[4-[[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyldisulfanyl]methyl]-2,6-dimethylphenyl]methanone
CID 146633194
[(2,6-dimethylbenzoyl)-phenylphosphoryl]-(2,6-dimethylphenyl)methanone
CID 18400333
[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]-[2-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]methanone
CID 21343895
(4-acetyl-3,5-dimethylphenyl)methyl benzenecarbodithioate
CID 155346739
[phenyl-[2,4,6-trimethyl-3-[[2,4,6-trimethyl-3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]methyl]benzoyl]phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 123284449
[(3-deuterio-2,4,6-trimethylbenzoyl)-phenylphosphoryl]-(3-deuterio-2,4,6-trimethylphenyl)methanone
CID 175769024
[2,6-dimethyl-4-(sulfanylmethyl)phenyl]-diphenylphosphorylmethanone
CID 88978120
[(2,3,4,5,6-pentamethylbenzoyl)-phenylphosphoryl]-(2,3,4,6-tetramethylphenyl)methanone
CID 18514326
2-chloro-1-[2,4,6-trimethyl-3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]ethanone
CID 140903554
(2,6-dimethylphenyl)-[(2-methyl-6-phenylbenzoyl)-phenylphosphoryl]methanone
CID 70014310
sodium phenyl-(2,4,6-trimethylbenzoyl)phosphinate
CID 23690966
diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone;oxophosphane
CID 118610994

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(ethanethioylsulfanylmethyl)-2,6-dimethylbenzoyl]-phenylphosphoryl]carbonyl-3,5-dimethylphenyl]methyl ethanedithioate?
The IUPAC name of [4-[[4-(ethanethioylsulfanylmethyl)-2,6-dimethylbenzoyl]-phenylphosphoryl]carbonyl-3,5-dimethylphenyl]methyl ethanedithioate (CID 158535793) is [4-[[4-(ethanethioylsulfanylmethyl)-2,6-dimethylbenzoyl]-phenylphosphoryl]carbonyl-3,5-dimethylphenyl]methyl ethanedithioate.
What is the SMILES notation for [4-[[4-(ethanethioylsulfanylmethyl)-2,6-dimethylbenzoyl]-phenylphosphoryl]carbonyl-3,5-dimethylphenyl]methyl ethanedithioate?
The canonical SMILES for [4-[[4-(ethanethioylsulfanylmethyl)-2,6-dimethylbenzoyl]-phenylphosphoryl]carbonyl-3,5-dimethylphenyl]methyl ethanedithioate is CC(=S)SCc1cc(C)c(C(=O)P(=O)(C(=O)c2c(C)cc(CSC(C)=S)cc2C)c2ccccc2)c(C)c1.
What is the InChIKey of [4-[[4-(ethanethioylsulfanylmethyl)-2,6-dimethylbenzoyl]-phenylphosphoryl]carbonyl-3,5-dimethylphenyl]methyl ethanedithioate?
The InChIKey is ZUSVVUXFCCTQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31O3PS4/c1-18-12-24(16-37-22(5)35)13-19(2)27(18)29(31)34(33,26-10-8-7-9-11-26)30(32)28-20(3)14-25(15-21(28)4)17-38-23(6)36/h7-15H,16-17H2,1-6H3.
What are the key properties of [4-[[4-(ethanethioylsulfanylmethyl)-2,6-dimethylbenzoyl]-phenylphosphoryl]carbonyl-3,5-dimethylphenyl]methyl ethanedithioate?
[4-[[4-(ethanethioylsulfanylmethyl)-2,6-dimethylbenzoyl]-phenylphosphoryl]carbonyl-3,5-dimethylphenyl]methyl ethanedithioate has a molecular weight of 598.82 g/mol, XLogP of 8.75, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(ethanethioylsulfanylmethyl)-2,6-dimethylbenzoyl]-phenylphosphoryl]carbonyl-3,5-dimethylphenyl]methyl ethanedithioate is sourced from PubChem (CID 158535793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).