methyl 3-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-phenylpropanoate

C19H22O3S — CID 122634776

IUPACmethyl 3-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-phenylpropanoate
SMILESCOC(=O)C(C)C(SCc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C19H22O3S/c1-14(19(20)22-3)18(16-7-5-4-6-8-16)23-13-15-9-11-17(21-2)12-10-15/h4-12,14,18H,13H2,1-3H3
InChIKeyKVXGGSHLZYEATM-UHFFFAOYSA-N
MW330.45 g/mol
LogP4.48
Rot. Bonds7

About methyl 3-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-phenylpropanoate

methyl 3-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-phenylpropanoate (PubChem CID 122634776) has the molecular formula C19H22O3S and a molecular weight of 330.45 g/mol. Its IUPAC name is methyl 3-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-phenylpropanoate
PubChem CID122634776
Molecular FormulaC19H22O3S
Molecular Weight330.45 g/mol
Exact Mass330.13
IUPAC Namemethyl 3-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-phenylpropanoate
SMILESCOC(=O)C(C)C(SCc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C19H22O3S/c1-14(19(20)22-3)18(16-7-5-4-6-8-16)23-13-15-9-11-17(21-2)12-10-15/h4-12,14,18H,13H2,1-3H3
InChIKeyKVXGGSHLZYEATM-UHFFFAOYSA-N
XLogP4.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-acetamido-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoic acid
CID 122372451
methyl 3-benzylsulfanyl-2-methylbutanoate
CID 15091648
3-benzylsulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 86240848
(E)-4-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-ene-1-sulfonic acid
CID 87446616
(2S)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 93488322
methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-2-phenylacetate
CID 118272342
3-amino-N-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-phenylpropanamide
CID 119673161
2-[(4-methoxyphenyl)methyl-methylamino]-2-phenylacetamide
CID 42895030
(2R)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 94015865
methyl (2S,3R)-3-(4-methoxyphenyl)-2-methyl-3-(2-nitrophenyl)sulfanylpropanoate
CID 148638396
2-(4-methoxyphenyl)-N-(2-methyl-1-phenylpropyl)acetamide
CID 2964250
ethyl 2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]acetate
CID 162356013

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-phenylpropanoate?
The IUPAC name of methyl 3-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-phenylpropanoate (CID 122634776) is methyl 3-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-phenylpropanoate.
What is the SMILES notation for methyl 3-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-phenylpropanoate?
The canonical SMILES for methyl 3-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-phenylpropanoate is COC(=O)C(C)C(SCc1ccc(OC)cc1)c1ccccc1.
What is the InChIKey of methyl 3-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-phenylpropanoate?
The InChIKey is KVXGGSHLZYEATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3S/c1-14(19(20)22-3)18(16-7-5-4-6-8-16)23-13-15-9-11-17(21-2)12-10-15/h4-12,14,18H,13H2,1-3H3.
What are the key properties of methyl 3-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-phenylpropanoate?
methyl 3-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-phenylpropanoate has a molecular weight of 330.45 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 122634776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).