ethyl 2-[hydroxy(phenyl)methyl]sulfanyl-4-methylpentanoate

C15H22O3S — CID 139694287

IUPACethyl 2-[hydroxy(phenyl)methyl]sulfanyl-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)SC(O)c1ccccc1
InChIInChI=1S/C15H22O3S/c1-4-18-14(16)13(10-11(2)3)19-15(17)12-8-6-5-7-9-12/h5-9,11,13,15,17H,4,10H2,1-3H3
InChIKeyWVSJZPNKGBUKIT-UHFFFAOYSA-N
MW282.40 g/mol
LogP3.39
Rot. Bonds7

About ethyl 2-[hydroxy(phenyl)methyl]sulfanyl-4-methylpentanoate

ethyl 2-[hydroxy(phenyl)methyl]sulfanyl-4-methylpentanoate (PubChem CID 139694287) has the molecular formula C15H22O3S and a molecular weight of 282.40 g/mol. Its IUPAC name is ethyl 2-[hydroxy(phenyl)methyl]sulfanyl-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-[hydroxy(phenyl)methyl]sulfanyl-4-methylpentanoate
PubChem CID139694287
Molecular FormulaC15H22O3S
Molecular Weight282.40 g/mol
Exact Mass282.13
IUPAC Nameethyl 2-[hydroxy(phenyl)methyl]sulfanyl-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)SC(O)c1ccccc1
InChIInChI=1S/C15H22O3S/c1-4-18-14(16)13(10-11(2)3)19-15(17)12-8-6-5-7-9-12/h5-9,11,13,15,17H,4,10H2,1-3H3
InChIKeyWVSJZPNKGBUKIT-UHFFFAOYSA-N
XLogP3.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl 2-(3-methylbutan-2-ylsulfanyl)-2-phenylacetate
CID 113244494
ethyl 2-hydroxy-2-phenylacetate;methane;dihydrochloride
CID 174768847
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl 2-hydroxy-4-phenyl-4-propan-2-yloxybutanoate
CID 132550748
ethyl 3-hydroxy-5-phenyl-2-propan-2-ylhexanoate
CID 62399205
ethyl 2-hydroxy-3-phenylpentanoate
CID 66289618
ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 166438818
ethyl 2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 12748096
ethyl 2-(1-aminopropan-2-ylsulfanyl)-2-phenylacetate
CID 106676902
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[hydroxy(phenyl)methyl]sulfanyl-4-methylpentanoate?
The IUPAC name of ethyl 2-[hydroxy(phenyl)methyl]sulfanyl-4-methylpentanoate (CID 139694287) is ethyl 2-[hydroxy(phenyl)methyl]sulfanyl-4-methylpentanoate.
What is the SMILES notation for ethyl 2-[hydroxy(phenyl)methyl]sulfanyl-4-methylpentanoate?
The canonical SMILES for ethyl 2-[hydroxy(phenyl)methyl]sulfanyl-4-methylpentanoate is CCOC(=O)C(CC(C)C)SC(O)c1ccccc1.
What is the InChIKey of ethyl 2-[hydroxy(phenyl)methyl]sulfanyl-4-methylpentanoate?
The InChIKey is WVSJZPNKGBUKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-4-18-14(16)13(10-11(2)3)19-15(17)12-8-6-5-7-9-12/h5-9,11,13,15,17H,4,10H2,1-3H3.
What are the key properties of ethyl 2-[hydroxy(phenyl)methyl]sulfanyl-4-methylpentanoate?
ethyl 2-[hydroxy(phenyl)methyl]sulfanyl-4-methylpentanoate has a molecular weight of 282.40 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[hydroxy(phenyl)methyl]sulfanyl-4-methylpentanoate is sourced from PubChem (CID 139694287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).