(4-methoxyphenyl)methyl 2-phenylsulfanylbutanoate

C18H20O3S — CID 15953553

IUPAC(4-methoxyphenyl)methyl 2-phenylsulfanylbutanoate
SMILESCCC(Sc1ccccc1)C(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C18H20O3S/c1-3-17(22-16-7-5-4-6-8-16)18(19)21-13-14-9-11-15(20-2)12-10-14/h4-12,17H,3,13H2,1-2H3
InChIKeyFCWQZJJAAIRNGB-UHFFFAOYSA-N
MW316.42 g/mol
LogP4.31
Rot. Bonds7

About (4-methoxyphenyl)methyl 2-phenylsulfanylbutanoate

(4-methoxyphenyl)methyl 2-phenylsulfanylbutanoate (PubChem CID 15953553) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-phenylsulfanylbutanoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-phenylsulfanylbutanoate
PubChem CID15953553
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name(4-methoxyphenyl)methyl 2-phenylsulfanylbutanoate
SMILESCCC(Sc1ccccc1)C(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C18H20O3S/c1-3-17(22-16-7-5-4-6-8-16)18(19)21-13-14-9-11-15(20-2)12-10-14/h4-12,17H,3,13H2,1-2H3
InChIKeyFCWQZJJAAIRNGB-UHFFFAOYSA-N
XLogP4.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxyphenyl)methyl 2-phenylsulfanylacetate
CID 533038
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
1-O,1-O-dibenzyl 2-O,3-O-bis[(4-methoxyphenyl)methyl] (2R)-propane-1,1,2,3-tetracarboxylate
CID 177420239
(4-methoxyphenyl)methyl phenyl carbonate
CID 3084543
benzyl (2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoate
CID 155933231
(4-methoxyphenyl)methyl 2-(aminomethyl)-3-methylbutanoate
CID 65217996
(4-cyanophenyl)methyl (2S)-2-phenylsulfanylpropanoate
CID 7806604
N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 2897100
2-(3-methoxyphenyl)sulfanylbutanehydrazide
CID 63582830
(2S)-N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 6543556
N-(3-methoxyphenyl)-2-phenylsulfanylbutanamide
CID 23886285

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-phenylsulfanylbutanoate?
The IUPAC name of (4-methoxyphenyl)methyl 2-phenylsulfanylbutanoate (CID 15953553) is (4-methoxyphenyl)methyl 2-phenylsulfanylbutanoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-phenylsulfanylbutanoate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-phenylsulfanylbutanoate is CCC(Sc1ccccc1)C(=O)OCc1ccc(OC)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 2-phenylsulfanylbutanoate?
The InChIKey is FCWQZJJAAIRNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-3-17(22-16-7-5-4-6-8-16)18(19)21-13-14-9-11-15(20-2)12-10-14/h4-12,17H,3,13H2,1-2H3.
What are the key properties of (4-methoxyphenyl)methyl 2-phenylsulfanylbutanoate?
(4-methoxyphenyl)methyl 2-phenylsulfanylbutanoate has a molecular weight of 316.42 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-phenylsulfanylbutanoate is sourced from PubChem (CID 15953553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).