ethyl (2S)-2-[4-(trimethyl-λ4-sulfanyl)phenyl]propanoate

C14H22O2S — CID 146342720

IUPACethyl (2S)-2-[4-(trimethyl-λ4-sulfanyl)phenyl]propanoate
SMILESCCOC(=O)[C@@H](C)c1ccc(S(C)(C)C)cc1
InChIInChI=1S/C14H22O2S/c1-6-16-14(15)11(2)12-7-9-13(10-8-12)17(3,4)5/h7-11H,6H2,1-5H3/t11-/m0/s1
InChIKeySENSUXZRCPUWMD-NSHDSACASA-N
MW254.39 g/mol
LogP3.41
Rot. Bonds4

About ethyl (2S)-2-[4-(trimethyl-λ4-sulfanyl)phenyl]propanoate

ethyl (2S)-2-[4-(trimethyl-λ4-sulfanyl)phenyl]propanoate (PubChem CID 146342720) has the molecular formula C14H22O2S and a molecular weight of 254.39 g/mol. Its IUPAC name is ethyl (2S)-2-[4-(trimethyl-λ4-sulfanyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[4-(trimethyl-λ4-sulfanyl)phenyl]propanoate
PubChem CID146342720
Molecular FormulaC14H22O2S
Molecular Weight254.39 g/mol
Exact Mass254.13
IUPAC Nameethyl (2S)-2-[4-(trimethyl-λ4-sulfanyl)phenyl]propanoate
SMILESCCOC(=O)[C@@H](C)c1ccc(S(C)(C)C)cc1
InChIInChI=1S/C14H22O2S/c1-6-16-14(15)11(2)12-7-9-13(10-8-12)17(3,4)5/h7-11H,6H2,1-5H3/t11-/m0/s1
InChIKeySENSUXZRCPUWMD-NSHDSACASA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-(4-methylsulfonyloxyphenyl)propanoate
CID 87441895
ethyl (2R)-2-(4-iodophenyl)propanoate
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ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl 2-(4-ethoxyphenyl)propanoate
CID 105479148
ethyl 2-(3,4-dihydroxyphenyl)propanoate
CID 66702388
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
pentyl 2-(4-methylphenyl)propanoate
CID 155662339
ethyl (2R)-2-(6-chloro-3-pyridinyl)propanoate
CID 124564561
ethyl 2-[1-(4-methylsulfonylphenyl)ethylamino]propanoate
CID 61498386
ethyl (2R)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 124636495
ethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]propanoate
CID 15062347
propyl (2R)-2-phenylpropanoate
CID 14926551

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[4-(trimethyl-λ4-sulfanyl)phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-[4-(trimethyl-λ4-sulfanyl)phenyl]propanoate (CID 146342720) is ethyl (2S)-2-[4-(trimethyl-λ4-sulfanyl)phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[4-(trimethyl-λ4-sulfanyl)phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-[4-(trimethyl-λ4-sulfanyl)phenyl]propanoate is CCOC(=O)[C@@H](C)c1ccc(S(C)(C)C)cc1.
What is the InChIKey of ethyl (2S)-2-[4-(trimethyl-λ4-sulfanyl)phenyl]propanoate?
The InChIKey is SENSUXZRCPUWMD-NSHDSACASA-N. The full InChI is InChI=1S/C14H22O2S/c1-6-16-14(15)11(2)12-7-9-13(10-8-12)17(3,4)5/h7-11H,6H2,1-5H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-[4-(trimethyl-λ4-sulfanyl)phenyl]propanoate?
ethyl (2S)-2-[4-(trimethyl-λ4-sulfanyl)phenyl]propanoate has a molecular weight of 254.39 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[4-(trimethyl-λ4-sulfanyl)phenyl]propanoate is sourced from PubChem (CID 146342720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).