(4-benzylsulfanyl-2,3,5,6-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate

C28H32O2S — CID 177152845

IUPAC(4-benzylsulfanyl-2,3,5,6-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate
SMILESCc1cc(C)c(C(=O)Oc2c(C)c(C)c(SCc3ccccc3)c(C)c2C)c(C)c1C
InChIInChI=1S/C28H32O2S/c1-16-14-17(2)25(19(4)18(16)3)28(29)30-26-20(5)22(7)27(23(8)21(26)6)31-15-24-12-10-9-11-13-24/h9-14H,15H2,1-8H3
InChIKeyAPCYDLHFCHULGG-UHFFFAOYSA-N
MW432.63 g/mol
LogP7.67
Rot. Bonds5

About (4-benzylsulfanyl-2,3,5,6-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate

(4-benzylsulfanyl-2,3,5,6-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate (PubChem CID 177152845) has the molecular formula C28H32O2S and a molecular weight of 432.63 g/mol. Its IUPAC name is (4-benzylsulfanyl-2,3,5,6-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate.

Molecular Properties

Compound Name(4-benzylsulfanyl-2,3,5,6-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate
PubChem CID177152845
Molecular FormulaC28H32O2S
Molecular Weight432.63 g/mol
Exact Mass432.21
IUPAC Name(4-benzylsulfanyl-2,3,5,6-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate
SMILESCc1cc(C)c(C(=O)Oc2c(C)c(C)c(SCc3ccccc3)c(C)c2C)c(C)c1C
InChIInChI=1S/C28H32O2S/c1-16-14-17(2)25(19(4)18(16)3)28(29)30-26-20(5)22(7)27(23(8)21(26)6)31-15-24-12-10-9-11-13-24/h9-14H,15H2,1-8H3
InChIKeyAPCYDLHFCHULGG-UHFFFAOYSA-N
XLogP7.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.63
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-benzylsulfanyl-2,3,5,6-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate 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

(2,3,4,5-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate
CID 59629933
[4-[(Z)-C-aminocarbonohydrazonoyl]-2,3,5,6-tetramethylphenyl] 2,3,6-trimethyl-4-phenylmethoxybenzoate
CID 177152939
diethyl 2-benzylsulfanyl-6,8-dimethylindolizine-1,3-dicarboxylate
CID 101356316
3-ethyl-2,5,6-trimethyl-4-(3,4,6-trimethyl-2-propylbenzoyl)oxybenzoic acid
CID 177152584
4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2,3,5,6-tetramethylbenzoyl]oxy-2-hydroxy-3,5,6-trimethylbenzoic acid
CID 72707208
methyl 3-amino-2-benzylsulfanylbenzoate
CID 15430886
methyl 2-benzylsulfanylpyrimidine-5-carboxylate
CID 57450173
[phenyl-(2,3,4,6-tetramethylbenzoyl)phosphanyl]-(2,3,4,6-tetramethylphenyl)methanone
CID 141016646
[(2,3,4,5,6-pentamethylbenzoyl)-phenylphosphoryl]-(2,3,4,6-tetramethylphenyl)methanone
CID 18514326
ethyl 2-benzylsulfanyl-1-[(2-benzylsulfanyl-3-ethoxycarbonyl-7-methylindolizin-1-yl)disulfanyl]-7-methylindolizine-3-carboxylate
CID 23661068
methyl 3-oxo-2-phenyl-3-(2,3,4,6-tetramethylphenyl)propanoate;phosphane
CID 157104777
2-(1-phenyltetrazol-5-yl)sulfanyl-1-(2,3,4,6-tetramethylphenyl)ethanone
CID 7762328

Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfanyl-2,3,5,6-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate?
The IUPAC name of (4-benzylsulfanyl-2,3,5,6-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate (CID 177152845) is (4-benzylsulfanyl-2,3,5,6-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate.
What is the SMILES notation for (4-benzylsulfanyl-2,3,5,6-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate?
The canonical SMILES for (4-benzylsulfanyl-2,3,5,6-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate is Cc1cc(C)c(C(=O)Oc2c(C)c(C)c(SCc3ccccc3)c(C)c2C)c(C)c1C.
What is the InChIKey of (4-benzylsulfanyl-2,3,5,6-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate?
The InChIKey is APCYDLHFCHULGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O2S/c1-16-14-17(2)25(19(4)18(16)3)28(29)30-26-20(5)22(7)27(23(8)21(26)6)31-15-24-12-10-9-11-13-24/h9-14H,15H2,1-8H3.
What are the key properties of (4-benzylsulfanyl-2,3,5,6-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate?
(4-benzylsulfanyl-2,3,5,6-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate has a molecular weight of 432.63 g/mol, XLogP of 7.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfanyl-2,3,5,6-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate is sourced from PubChem (CID 177152845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).