O-methyl 3-[3-bromo-2-[(4,5-diethyl-2-methylphenoxy)methyl]phenyl]propanethioate

C22H27BrO2S — CID 122626782

IUPACO-methyl 3-[3-bromo-2-[(4,5-diethyl-2-methylphenoxy)methyl]phenyl]propanethioate
SMILESCCc1cc(C)c(OCc2c(Br)cccc2CCC(=S)OC)cc1CC
InChIInChI=1S/C22H27BrO2S/c1-5-16-12-15(3)21(13-17(16)6-2)25-14-19-18(8-7-9-20(19)23)10-11-22(26)24-4/h7-9,12-13H,5-6,10-11,14H2,1-4H3
InChIKeyDANPWXUOLLGKQN-UHFFFAOYSA-N
MW435.43 g/mol
LogP6.37
Rot. Bonds8

About O-methyl 3-[3-bromo-2-[(4,5-diethyl-2-methylphenoxy)methyl]phenyl]propanethioate

O-methyl 3-[3-bromo-2-[(4,5-diethyl-2-methylphenoxy)methyl]phenyl]propanethioate (PubChem CID 122626782) has the molecular formula C22H27BrO2S and a molecular weight of 435.43 g/mol. Its IUPAC name is O-methyl 3-[3-bromo-2-[(4,5-diethyl-2-methylphenoxy)methyl]phenyl]propanethioate.

Molecular Properties

Compound NameO-methyl 3-[3-bromo-2-[(4,5-diethyl-2-methylphenoxy)methyl]phenyl]propanethioate
PubChem CID122626782
Molecular FormulaC22H27BrO2S
Molecular Weight435.43 g/mol
Exact Mass434.09
IUPAC NameO-methyl 3-[3-bromo-2-[(4,5-diethyl-2-methylphenoxy)methyl]phenyl]propanethioate
SMILESCCc1cc(C)c(OCc2c(Br)cccc2CCC(=S)OC)cc1CC
InChIInChI=1S/C22H27BrO2S/c1-5-16-12-15(3)21(13-17(16)6-2)25-14-19-18(8-7-9-20(19)23)10-11-22(26)24-4/h7-9,12-13H,5-6,10-11,14H2,1-4H3
InChIKeyDANPWXUOLLGKQN-UHFFFAOYSA-N
XLogP6.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.43
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanethioamide
CID 122626856
O-methyl N-[3-bromo-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038444
O-methyl N-[3-bromo-2-[(2,4-diethyl-5-methylphenoxy)methyl]phenyl]carbamothioate
CID 129049216
O-methyl N-[2-[(2-bromo-4-ethyl-5-methylphenoxy)methyl]-3-ethylphenyl]carbamothioate
CID 126588679
methyl N-[3-bromo-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]carbamate
CID 129038513
O-ethyl N-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 126588414
N-[3-bromo-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanamide
CID 126588910
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenoxy]-methoxymethanethione
CID 122649664
O-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122646306
2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-N-methylacetamide
CID 126589388
O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate
CID 122646374
S-methyl 3-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]propanethioate
CID 122626724

Frequently Asked Questions

What is the IUPAC name of O-methyl 3-[3-bromo-2-[(4,5-diethyl-2-methylphenoxy)methyl]phenyl]propanethioate?
The IUPAC name of O-methyl 3-[3-bromo-2-[(4,5-diethyl-2-methylphenoxy)methyl]phenyl]propanethioate (CID 122626782) is O-methyl 3-[3-bromo-2-[(4,5-diethyl-2-methylphenoxy)methyl]phenyl]propanethioate.
What is the SMILES notation for O-methyl 3-[3-bromo-2-[(4,5-diethyl-2-methylphenoxy)methyl]phenyl]propanethioate?
The canonical SMILES for O-methyl 3-[3-bromo-2-[(4,5-diethyl-2-methylphenoxy)methyl]phenyl]propanethioate is CCc1cc(C)c(OCc2c(Br)cccc2CCC(=S)OC)cc1CC.
What is the InChIKey of O-methyl 3-[3-bromo-2-[(4,5-diethyl-2-methylphenoxy)methyl]phenyl]propanethioate?
The InChIKey is DANPWXUOLLGKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrO2S/c1-5-16-12-15(3)21(13-17(16)6-2)25-14-19-18(8-7-9-20(19)23)10-11-22(26)24-4/h7-9,12-13H,5-6,10-11,14H2,1-4H3.
What are the key properties of O-methyl 3-[3-bromo-2-[(4,5-diethyl-2-methylphenoxy)methyl]phenyl]propanethioate?
O-methyl 3-[3-bromo-2-[(4,5-diethyl-2-methylphenoxy)methyl]phenyl]propanethioate has a molecular weight of 435.43 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 3-[3-bromo-2-[(4,5-diethyl-2-methylphenoxy)methyl]phenyl]propanethioate is sourced from PubChem (CID 122626782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).