2-(4-methylsulfanylphenyl)-3-[(2R)-oxolan-2-yl]propanoic acid

C14H18O3S — CID 21051842

IUPAC2-(4-methylsulfanylphenyl)-3-[(2R)-oxolan-2-yl]propanoic acid
SMILESCSc1ccc(C(C[C@H]2CCCO2)C(=O)O)cc1
InChIInChI=1S/C14H18O3S/c1-18-12-6-4-10(5-7-12)13(14(15)16)9-11-3-2-8-17-11/h4-7,11,13H,2-3,8-9H2,1H3,(H,15,16)/t11-,13?/m1/s1
InChIKeyIVHGQYCDIYSUSQ-JTDNENJMSA-N
MW266.36 g/mol
LogP3.15
Rot. Bonds5

About 2-(4-methylsulfanylphenyl)-3-[(2R)-oxolan-2-yl]propanoic acid

2-(4-methylsulfanylphenyl)-3-[(2R)-oxolan-2-yl]propanoic acid (PubChem CID 21051842) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)-3-[(2R)-oxolan-2-yl]propanoic acid.

Molecular Properties

Compound Name2-(4-methylsulfanylphenyl)-3-[(2R)-oxolan-2-yl]propanoic acid
PubChem CID21051842
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name2-(4-methylsulfanylphenyl)-3-[(2R)-oxolan-2-yl]propanoic acid
SMILESCSc1ccc(C(C[C@H]2CCCO2)C(=O)O)cc1
InChIInChI=1S/C14H18O3S/c1-18-12-6-4-10(5-7-12)13(14(15)16)9-11-3-2-8-17-11/h4-7,11,13H,2-3,8-9H2,1H3,(H,15,16)/t11-,13?/m1/s1
InChIKeyIVHGQYCDIYSUSQ-JTDNENJMSA-N
XLogP3.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylsulfonylphenyl)-3-(oxolan-2-yl)propanoic acid
CID 59331329
3-(oxolan-2-yl)-2-(oxolan-2-ylmethyl)propanoic acid
CID 14391738
(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27128367
2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 54889961
(2R)-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]oxolane-2-carboxamide
CID 38920001
N-(4-methylsulfanylphenyl)-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride
CID 119694259
3-[[2-(oxolan-2-yl)acetyl]amino]-2-phenylpropanoic acid
CID 65157429
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-methylsulfanylbenzoate
CID 8507972
4-methylsulfanyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
CID 78817984
1-(4-methylphenyl)-2-(oxolan-2-yl)ethanol
CID 60797370
2-(2,4-dichlorophenyl)-3-(oxan-2-yl)propanoic acid
CID 142974376
2-benzyl-3-(oxolan-2-yl)propanoic acid
CID 44719068

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylphenyl)-3-[(2R)-oxolan-2-yl]propanoic acid?
The IUPAC name of 2-(4-methylsulfanylphenyl)-3-[(2R)-oxolan-2-yl]propanoic acid (CID 21051842) is 2-(4-methylsulfanylphenyl)-3-[(2R)-oxolan-2-yl]propanoic acid.
What is the SMILES notation for 2-(4-methylsulfanylphenyl)-3-[(2R)-oxolan-2-yl]propanoic acid?
The canonical SMILES for 2-(4-methylsulfanylphenyl)-3-[(2R)-oxolan-2-yl]propanoic acid is CSc1ccc(C(C[C@H]2CCCO2)C(=O)O)cc1.
What is the InChIKey of 2-(4-methylsulfanylphenyl)-3-[(2R)-oxolan-2-yl]propanoic acid?
The InChIKey is IVHGQYCDIYSUSQ-JTDNENJMSA-N. The full InChI is InChI=1S/C14H18O3S/c1-18-12-6-4-10(5-7-12)13(14(15)16)9-11-3-2-8-17-11/h4-7,11,13H,2-3,8-9H2,1H3,(H,15,16)/t11-,13?/m1/s1.
What are the key properties of 2-(4-methylsulfanylphenyl)-3-[(2R)-oxolan-2-yl]propanoic acid?
2-(4-methylsulfanylphenyl)-3-[(2R)-oxolan-2-yl]propanoic acid has a molecular weight of 266.36 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenyl)-3-[(2R)-oxolan-2-yl]propanoic acid is sourced from PubChem (CID 21051842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).