prop-2-enyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate

C14H18O3S — CID 164681856

IUPACprop-2-enyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate
SMILESC=CCOC(=O)[C@](C)(O)CSc1ccc(C)cc1
InChIInChI=1S/C14H18O3S/c1-4-9-17-13(15)14(3,16)10-18-12-7-5-11(2)6-8-12/h4-8,16H,1,9-10H2,2-3H3/t14-/m1/s1
InChIKeyJLKUZUPZLBXYHS-CQSZACIVSA-N
MW266.36 g/mol
LogP2.57
Rot. Bonds6

About prop-2-enyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate

prop-2-enyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate (PubChem CID 164681856) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is prop-2-enyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate
PubChem CID164681856
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Nameprop-2-enyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate
SMILESC=CCOC(=O)[C@](C)(O)CSc1ccc(C)cc1
InChIInChI=1S/C14H18O3S/c1-4-9-17-13(15)14(3,16)10-18-12-7-5-11(2)6-8-12/h4-8,16H,1,9-10H2,2-3H3/t14-/m1/s1
InChIKeyJLKUZUPZLBXYHS-CQSZACIVSA-N
XLogP2.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2E,4Z)-2-benzylsulfanyl-5-hydroxyhexa-2,4-dienedioate
CID 54733806
14738-27-3
CID 271492
Ethyl 3-((4-methylphenyl)thio)propionate
CID 3020476
2-Hydroxy-3-(4-methylbenzene-1-sulfinyl)propyl acetate
CID 327159
4-Toluenesulfonyl lactic acid ethyl ester
CID 54223893
Diethyl 5-benzylthio-2-hydroxy-2,4-hexadienedioate
CID 54729633
[3,3,3-Trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] butanoate
CID 139612417
[3,3,3-Trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] 2-methylpropanoate
CID 139612420
[3,3,3-Trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] acetate
CID 139612422
[3,3,3-Trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] propanoate
CID 139612426
2-(4-Methylphenyl)sulfanylethyl acetate
CID 303092
[(2R,3S,6R)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 16743797

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of prop-2-enyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate (CID 164681856) is prop-2-enyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for prop-2-enyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for prop-2-enyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate is C=CCOC(=O)[C@](C)(O)CSc1ccc(C)cc1.
What is the InChIKey of prop-2-enyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is JLKUZUPZLBXYHS-CQSZACIVSA-N. The full InChI is InChI=1S/C14H18O3S/c1-4-9-17-13(15)14(3,16)10-18-12-7-5-11(2)6-8-12/h4-8,16H,1,9-10H2,2-3H3/t14-/m1/s1.
What are the key properties of prop-2-enyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate?
prop-2-enyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 266.36 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 164681856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).