methyl (2R)-2-[4-(2-phenylsulfanylpropan-2-yl)phenyl]propanoate

C19H22O2S — CID 142761850

IUPACmethyl (2R)-2-[4-(2-phenylsulfanylpropan-2-yl)phenyl]propanoate
SMILESCOC(=O)[C@H](C)c1ccc(C(C)(C)Sc2ccccc2)cc1
InChIInChI=1S/C19H22O2S/c1-14(18(20)21-4)15-10-12-16(13-11-15)19(2,3)22-17-8-6-5-7-9-17/h5-14H,1-4H3/t14-/m1/s1
InChIKeyRDJFNEARHASFIM-CQSZACIVSA-N
MW314.45 g/mol
LogP4.99
Rot. Bonds5

About methyl (2R)-2-[4-(2-phenylsulfanylpropan-2-yl)phenyl]propanoate

methyl (2R)-2-[4-(2-phenylsulfanylpropan-2-yl)phenyl]propanoate (PubChem CID 142761850) has the molecular formula C19H22O2S and a molecular weight of 314.45 g/mol. Its IUPAC name is methyl (2R)-2-[4-(2-phenylsulfanylpropan-2-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[4-(2-phenylsulfanylpropan-2-yl)phenyl]propanoate
PubChem CID142761850
Molecular FormulaC19H22O2S
Molecular Weight314.45 g/mol
Exact Mass314.13
IUPAC Namemethyl (2R)-2-[4-(2-phenylsulfanylpropan-2-yl)phenyl]propanoate
SMILESCOC(=O)[C@H](C)c1ccc(C(C)(C)Sc2ccccc2)cc1
InChIInChI=1S/C19H22O2S/c1-14(18(20)21-4)15-10-12-16(13-11-15)19(2,3)22-17-8-6-5-7-9-17/h5-14H,1-4H3/t14-/m1/s1
InChIKeyRDJFNEARHASFIM-CQSZACIVSA-N
XLogP4.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 2-[4-(1-iodo-2-methylpropyl)phenyl]propanoate
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phenyl 2-[4-(trifluoromethyl)phenyl]propanoate
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methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate
CID 13347330
methyl 2-[4-(iodomethyl)phenyl]propanoate
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methyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate
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methyl 2-[4-(carbamoylamino)phenyl]propanoate
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2,3-dimethylbutan-2-yloxy-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]borinic acid
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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[4-(2-phenylsulfanylpropan-2-yl)phenyl]propanoate?
The IUPAC name of methyl (2R)-2-[4-(2-phenylsulfanylpropan-2-yl)phenyl]propanoate (CID 142761850) is methyl (2R)-2-[4-(2-phenylsulfanylpropan-2-yl)phenyl]propanoate.
What is the SMILES notation for methyl (2R)-2-[4-(2-phenylsulfanylpropan-2-yl)phenyl]propanoate?
The canonical SMILES for methyl (2R)-2-[4-(2-phenylsulfanylpropan-2-yl)phenyl]propanoate is COC(=O)[C@H](C)c1ccc(C(C)(C)Sc2ccccc2)cc1.
What is the InChIKey of methyl (2R)-2-[4-(2-phenylsulfanylpropan-2-yl)phenyl]propanoate?
The InChIKey is RDJFNEARHASFIM-CQSZACIVSA-N. The full InChI is InChI=1S/C19H22O2S/c1-14(18(20)21-4)15-10-12-16(13-11-15)19(2,3)22-17-8-6-5-7-9-17/h5-14H,1-4H3/t14-/m1/s1.
What are the key properties of methyl (2R)-2-[4-(2-phenylsulfanylpropan-2-yl)phenyl]propanoate?
methyl (2R)-2-[4-(2-phenylsulfanylpropan-2-yl)phenyl]propanoate has a molecular weight of 314.45 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[4-(2-phenylsulfanylpropan-2-yl)phenyl]propanoate is sourced from PubChem (CID 142761850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).