(4-tert-butyl-2-methylphenyl) 2-methoxy-4-methylsulfanylbenzoate

C20H24O3S — CID 7920652

IUPAC(4-tert-butyl-2-methylphenyl) 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)Oc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C20H24O3S/c1-13-11-14(20(2,3)4)7-10-17(13)23-19(21)16-9-8-15(24-6)12-18(16)22-5/h7-12H,1-6H3
InChIKeyHNWIGQZGEWHEJW-UHFFFAOYSA-N
MW344.48 g/mol
LogP5.24
Rot. Bonds4

About (4-tert-butyl-2-methylphenyl) 2-methoxy-4-methylsulfanylbenzoate

(4-tert-butyl-2-methylphenyl) 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 7920652) has the molecular formula C20H24O3S and a molecular weight of 344.48 g/mol. Its IUPAC name is (4-tert-butyl-2-methylphenyl) 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name(4-tert-butyl-2-methylphenyl) 2-methoxy-4-methylsulfanylbenzoate
PubChem CID7920652
Molecular FormulaC20H24O3S
Molecular Weight344.48 g/mol
Exact Mass344.14
IUPAC Name(4-tert-butyl-2-methylphenyl) 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)Oc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C20H24O3S/c1-13-11-14(20(2,3)4)7-10-17(13)23-19(21)16-9-8-15(24-6)12-18(16)22-5/h7-12H,1-6H3
InChIKeyHNWIGQZGEWHEJW-UHFFFAOYSA-N
XLogP5.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.48
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylphenyl) 2-methoxy-4-methylsulfanylbenzoate
CID 7926510
[2-(tert-butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2693253
(4-chlorophenyl)methyl 2-methoxy-4-methylsulfanylbenzoate
CID 23732208
[4-[2-[4-(2-fluorobenzoyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-fluorobenzoate
CID 3090735
N-(3,4-dimethylphenyl)-2-methoxy-4-methylsulfanylbenzamide
CID 842703
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014292
2-methoxy-4-methylsulfanyl-N-propan-2-ylbenzamide
CID 669888
4-tert-butyl-2-methylbenzenecarboperoxoic acid
CID 54175949
ethyl 4-ethylsulfanyl-2-methoxybenzoate
CID 91876131
2-methoxy-N-[(4-methylphenyl)methyl]-4-methylsulfanylbenzamide
CID 670832
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 7768987
N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-methoxy-4-methylsulfanylbenzamide
CID 23959991

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2-methylphenyl) 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of (4-tert-butyl-2-methylphenyl) 2-methoxy-4-methylsulfanylbenzoate (CID 7920652) is (4-tert-butyl-2-methylphenyl) 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for (4-tert-butyl-2-methylphenyl) 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for (4-tert-butyl-2-methylphenyl) 2-methoxy-4-methylsulfanylbenzoate is COc1cc(SC)ccc1C(=O)Oc1ccc(C(C)(C)C)cc1C.
What is the InChIKey of (4-tert-butyl-2-methylphenyl) 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is HNWIGQZGEWHEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3S/c1-13-11-14(20(2,3)4)7-10-17(13)23-19(21)16-9-8-15(24-6)12-18(16)22-5/h7-12H,1-6H3.
What are the key properties of (4-tert-butyl-2-methylphenyl) 2-methoxy-4-methylsulfanylbenzoate?
(4-tert-butyl-2-methylphenyl) 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 344.48 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2-methylphenyl) 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 7920652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).