methyl 4-(4-methoxycarbonyl-2,6-dimethylphenyl)sulfanyl-3,5-dimethylbenzoate

C20H22O4S — CID 144994456

IUPACmethyl 4-(4-methoxycarbonyl-2,6-dimethylphenyl)sulfanyl-3,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(Sc2c(C)cc(C(=O)OC)cc2C)c(C)c1
InChIInChI=1S/C20H22O4S/c1-11-7-15(19(21)23-5)8-12(2)17(11)25-18-13(3)9-16(10-14(18)4)20(22)24-6/h7-10H,1-6H3
InChIKeyHXQXVLIWEDQAGP-UHFFFAOYSA-N
MW358.46 g/mol
LogP4.64
Rot. Bonds4

About methyl 4-(4-methoxycarbonyl-2,6-dimethylphenyl)sulfanyl-3,5-dimethylbenzoate

methyl 4-(4-methoxycarbonyl-2,6-dimethylphenyl)sulfanyl-3,5-dimethylbenzoate (PubChem CID 144994456) has the molecular formula C20H22O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is methyl 4-(4-methoxycarbonyl-2,6-dimethylphenyl)sulfanyl-3,5-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 4-(4-methoxycarbonyl-2,6-dimethylphenyl)sulfanyl-3,5-dimethylbenzoate
PubChem CID144994456
Molecular FormulaC20H22O4S
Molecular Weight358.46 g/mol
Exact Mass358.12
IUPAC Namemethyl 4-(4-methoxycarbonyl-2,6-dimethylphenyl)sulfanyl-3,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(Sc2c(C)cc(C(=O)OC)cc2C)c(C)c1
InChIInChI=1S/C20H22O4S/c1-11-7-15(19(21)23-5)8-12(2)17(11)25-18-13(3)9-16(10-14(18)4)20(22)24-6/h7-10H,1-6H3
InChIKeyHXQXVLIWEDQAGP-UHFFFAOYSA-N
XLogP4.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate
CID 134930296
methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonyl-3-methylphenyl)-5-methylbenzoate
CID 44552214
methyl 4-formamido-3,5-dimethylbenzoate
CID 134546996
methyl 3,5-dimethyl-4-nitrobenzoate
CID 22998442
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
ethane;methyl 4-chloro-3-methoxy-5-methylbenzoate
CID 145414016
methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
dimethyl 8-methylquinoline-3,6-dicarboxylate
CID 164676656
methyl 4-chloro-3-methyl-5-nitrosobenzoate
CID 131997613
methyl 5-methyl-6-methylsulfanylpyridine-3-carboxylate
CID 102544528
methyl 4-fluoro-3-formyl-5-methylbenzoate
CID 164893562
methyl 3,5-difluorobenzoate
CID 2775360

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methoxycarbonyl-2,6-dimethylphenyl)sulfanyl-3,5-dimethylbenzoate?
The IUPAC name of methyl 4-(4-methoxycarbonyl-2,6-dimethylphenyl)sulfanyl-3,5-dimethylbenzoate (CID 144994456) is methyl 4-(4-methoxycarbonyl-2,6-dimethylphenyl)sulfanyl-3,5-dimethylbenzoate.
What is the SMILES notation for methyl 4-(4-methoxycarbonyl-2,6-dimethylphenyl)sulfanyl-3,5-dimethylbenzoate?
The canonical SMILES for methyl 4-(4-methoxycarbonyl-2,6-dimethylphenyl)sulfanyl-3,5-dimethylbenzoate is COC(=O)c1cc(C)c(Sc2c(C)cc(C(=O)OC)cc2C)c(C)c1.
What is the InChIKey of methyl 4-(4-methoxycarbonyl-2,6-dimethylphenyl)sulfanyl-3,5-dimethylbenzoate?
The InChIKey is HXQXVLIWEDQAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4S/c1-11-7-15(19(21)23-5)8-12(2)17(11)25-18-13(3)9-16(10-14(18)4)20(22)24-6/h7-10H,1-6H3.
What are the key properties of methyl 4-(4-methoxycarbonyl-2,6-dimethylphenyl)sulfanyl-3,5-dimethylbenzoate?
methyl 4-(4-methoxycarbonyl-2,6-dimethylphenyl)sulfanyl-3,5-dimethylbenzoate has a molecular weight of 358.46 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methoxycarbonyl-2,6-dimethylphenyl)sulfanyl-3,5-dimethylbenzoate is sourced from PubChem (CID 144994456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).