(2S)-2-(3-methylbut-2-enylsulfanyl)-3-phenylpropanoic acid

C14H18O2S — CID 93324649

IUPAC(2S)-2-(3-methylbut-2-enylsulfanyl)-3-phenylpropanoic acid
SMILESCC(C)=CCS[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H18O2S/c1-11(2)8-9-17-13(14(15)16)10-12-6-4-3-5-7-12/h3-8,13H,9-10H2,1-2H3,(H,15,16)/t13-/m0/s1
InChIKeyOQVWJCIUINIGLR-ZDUSSCGKSA-N
MW250.36 g/mol
LogP3.38
Rot. Bonds6

About (2S)-2-(3-methylbut-2-enylsulfanyl)-3-phenylpropanoic acid

(2S)-2-(3-methylbut-2-enylsulfanyl)-3-phenylpropanoic acid (PubChem CID 93324649) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is (2S)-2-(3-methylbut-2-enylsulfanyl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-methylbut-2-enylsulfanyl)-3-phenylpropanoic acid
PubChem CID93324649
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name(2S)-2-(3-methylbut-2-enylsulfanyl)-3-phenylpropanoic acid
SMILESCC(C)=CCS[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H18O2S/c1-11(2)8-9-17-13(14(15)16)10-12-6-4-3-5-7-12/h3-8,13H,9-10H2,1-2H3,(H,15,16)/t13-/m0/s1
InChIKeyOQVWJCIUINIGLR-ZDUSSCGKSA-N
XLogP3.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-methylsulfanyl-3-phenylpropanoic acid
CID 6426746
2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid
CID 60884545
2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid
CID 60922642
2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-3-phenylpropanoic acid
CID 60793469
2-(2-hydroxy-2-phenylethyl)sulfanyl-3-phenylpropanoic acid
CID 60883933
2-(2,2-diethoxyethylsulfanyl)-3-phenylpropanoic acid
CID 81093047
2-[bis(3-methylbut-2-enyl)amino]-3-phenylpropanoic acid
CID 67640387
2-(4-methoxybutylsulfanyl)-3-phenylpropanoic acid
CID 104646827
2-(5-fluoropentylsulfanyl)-3-phenylpropanoic acid
CID 114280185
(2S)-2-benzyl-5-methylhex-4-enal
CID 11424225
2-(3-methylbut-2-enylsulfanyl)propanoic acid
CID 12631137
2-[(1-methylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid
CID 54918860

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methylbut-2-enylsulfanyl)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(3-methylbut-2-enylsulfanyl)-3-phenylpropanoic acid (CID 93324649) is (2S)-2-(3-methylbut-2-enylsulfanyl)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(3-methylbut-2-enylsulfanyl)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(3-methylbut-2-enylsulfanyl)-3-phenylpropanoic acid is CC(C)=CCS[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(3-methylbut-2-enylsulfanyl)-3-phenylpropanoic acid?
The InChIKey is OQVWJCIUINIGLR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18O2S/c1-11(2)8-9-17-13(14(15)16)10-12-6-4-3-5-7-12/h3-8,13H,9-10H2,1-2H3,(H,15,16)/t13-/m0/s1.
What are the key properties of (2S)-2-(3-methylbut-2-enylsulfanyl)-3-phenylpropanoic acid?
(2S)-2-(3-methylbut-2-enylsulfanyl)-3-phenylpropanoic acid has a molecular weight of 250.36 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methylbut-2-enylsulfanyl)-3-phenylpropanoic acid is sourced from PubChem (CID 93324649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).