methyl 2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzoate

C18H20O2S — CID 22592992

IUPACmethyl 2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzoate
SMILESCOC(=O)c1ccccc1SCc1c(C)cc(C)cc1C
InChIInChI=1S/C18H20O2S/c1-12-9-13(2)16(14(3)10-12)11-21-17-8-6-5-7-15(17)18(19)20-4/h5-10H,11H2,1-4H3
InChIKeyUGXHCTZDHUTDGG-UHFFFAOYSA-N
MW300.42 g/mol
LogP4.69
Rot. Bonds4

About methyl 2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzoate

methyl 2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzoate (PubChem CID 22592992) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is methyl 2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzoate
PubChem CID22592992
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Namemethyl 2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzoate
SMILESCOC(=O)c1ccccc1SCc1c(C)cc(C)cc1C
InChIInChI=1S/C18H20O2S/c1-12-9-13(2)16(14(3)10-12)11-21-17-8-6-5-7-15(17)18(19)20-4/h5-10H,11H2,1-4H3
InChIKeyUGXHCTZDHUTDGG-UHFFFAOYSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate
CID 139077715
1,3,5-trimethyl-2-[sulfino-[1,1,1-trifluoro-3-(2-methoxycarbonylphenyl)sulfanylpropan-2-yl]amino]benzene
CID 68556953
methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate
CID 67827577
methyl 2-(3-methylbutylsulfanyl)benzoate
CID 91715638
methyl 2-[(2-amino-3-methylphenyl)sulfanylmethyl]benzoate
CID 82975620
methyl 2-amino-3-[(2-methylphenyl)methylsulfanyl]benzoate
CID 115547596
methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoate
CID 54144947
methyl 2-but-2-ynylsulfanylbenzoate
CID 162192768
methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]acetate
CID 54079299
methyl 2-(diethylaminosulfanyl)benzoate
CID 101151358
methyl 2-[[2-(4-chlorophenyl)sulfanylphenyl]methylsulfanyl]benzoate
CID 2765521
methyl 2-[(2,4,6-trimethylphenyl)carbamoyl]benzoate
CID 108785438

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzoate?
The IUPAC name of methyl 2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzoate (CID 22592992) is methyl 2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzoate.
What is the SMILES notation for methyl 2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzoate?
The canonical SMILES for methyl 2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzoate is COC(=O)c1ccccc1SCc1c(C)cc(C)cc1C.
What is the InChIKey of methyl 2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzoate?
The InChIKey is UGXHCTZDHUTDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S/c1-12-9-13(2)16(14(3)10-12)11-21-17-8-6-5-7-15(17)18(19)20-4/h5-10H,11H2,1-4H3.
What are the key properties of methyl 2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzoate?
methyl 2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzoate has a molecular weight of 300.42 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzoate is sourced from PubChem (CID 22592992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).