ethyl (2S)-2-hydroxy-3-(4-phenylphenyl)sulfanylpropanoate

C17H18O3S — CID 129389889

IUPACethyl (2S)-2-hydroxy-3-(4-phenylphenyl)sulfanylpropanoate
SMILESCCOC(=O)[C@H](O)CSc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H18O3S/c1-2-20-17(19)16(18)12-21-15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11,16,18H,2,12H2,1H3/t16-/m1/s1
InChIKeyQRKDWWSRUNJNNO-MRXNPFEDSA-N
MW302.40 g/mol
LogP3.37
Rot. Bonds6

About ethyl (2S)-2-hydroxy-3-(4-phenylphenyl)sulfanylpropanoate

ethyl (2S)-2-hydroxy-3-(4-phenylphenyl)sulfanylpropanoate (PubChem CID 129389889) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is ethyl (2S)-2-hydroxy-3-(4-phenylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-hydroxy-3-(4-phenylphenyl)sulfanylpropanoate
PubChem CID129389889
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Nameethyl (2S)-2-hydroxy-3-(4-phenylphenyl)sulfanylpropanoate
SMILESCCOC(=O)[C@H](O)CSc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H18O3S/c1-2-20-17(19)16(18)12-21-15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11,16,18H,2,12H2,1H3/t16-/m1/s1
InChIKeyQRKDWWSRUNJNNO-MRXNPFEDSA-N
XLogP3.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-hydroxy-3-(4-phenylphenyl)sulfanylpropanoate
CID 23332067
ethyl (2R)-2-hydroxy-2-(4-phenylphenyl)acetate
CID 885195
ethyl 2-fluoro-2-(4-phenylphenyl)acetate
CID 21405824
ethyl acetate;1-methyl-4-phenylbenzene
CID 54016895
ethyl 2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate
CID 57360885
2-hydroxy-3-phenylsulfanylpropanoic acid
CID 14591356
ethyl 4-amino-2-methylbutanoate;1-methyl-4-phenylbenzene
CID 145264208
ethyl (3S)-3-amino-2-fluoro-3-(4-phenylphenyl)propanoate
CID 171249187
ethyl (Z)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-iodoprop-2-enoate
CID 101469468
ethyl 4-amino-2-hydroxy-5-methyl-5-(4-phenylphenyl)hexanoate
CID 77440920
ethyl 4-amino-2-hydroxy-4-phenylbutanoate
CID 141301559
ethyl 4,4,4-trifluoro-2-(phenylsulfanylmethyl)butanoate
CID 10447040

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-hydroxy-3-(4-phenylphenyl)sulfanylpropanoate?
The IUPAC name of ethyl (2S)-2-hydroxy-3-(4-phenylphenyl)sulfanylpropanoate (CID 129389889) is ethyl (2S)-2-hydroxy-3-(4-phenylphenyl)sulfanylpropanoate.
What is the SMILES notation for ethyl (2S)-2-hydroxy-3-(4-phenylphenyl)sulfanylpropanoate?
The canonical SMILES for ethyl (2S)-2-hydroxy-3-(4-phenylphenyl)sulfanylpropanoate is CCOC(=O)[C@H](O)CSc1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl (2S)-2-hydroxy-3-(4-phenylphenyl)sulfanylpropanoate?
The InChIKey is QRKDWWSRUNJNNO-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H18O3S/c1-2-20-17(19)16(18)12-21-15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11,16,18H,2,12H2,1H3/t16-/m1/s1.
What are the key properties of ethyl (2S)-2-hydroxy-3-(4-phenylphenyl)sulfanylpropanoate?
ethyl (2S)-2-hydroxy-3-(4-phenylphenyl)sulfanylpropanoate has a molecular weight of 302.40 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-hydroxy-3-(4-phenylphenyl)sulfanylpropanoate is sourced from PubChem (CID 129389889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).