ethyl 4-benzylsulfanyl-3-hydroxy-4-methylpentanoate

C15H22O3S — CID 10684320

IUPACethyl 4-benzylsulfanyl-3-hydroxy-4-methylpentanoate
SMILESCCOC(=O)CC(O)C(C)(C)SCc1ccccc1
InChIInChI=1S/C15H22O3S/c1-4-18-14(17)10-13(16)15(2,3)19-11-12-8-6-5-7-9-12/h5-9,13,16H,4,10-11H2,1-3H3
InChIKeyNAKUXWPZTOMDPA-UHFFFAOYSA-N
MW282.40 g/mol
LogP3.01
Rot. Bonds7

About ethyl 4-benzylsulfanyl-3-hydroxy-4-methylpentanoate

ethyl 4-benzylsulfanyl-3-hydroxy-4-methylpentanoate (PubChem CID 10684320) has the molecular formula C15H22O3S and a molecular weight of 282.40 g/mol. Its IUPAC name is ethyl 4-benzylsulfanyl-3-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 4-benzylsulfanyl-3-hydroxy-4-methylpentanoate
PubChem CID10684320
Molecular FormulaC15H22O3S
Molecular Weight282.40 g/mol
Exact Mass282.13
IUPAC Nameethyl 4-benzylsulfanyl-3-hydroxy-4-methylpentanoate
SMILESCCOC(=O)CC(O)C(C)(C)SCc1ccccc1
InChIInChI=1S/C15H22O3S/c1-4-18-14(17)10-13(16)15(2,3)19-11-12-8-6-5-7-9-12/h5-9,13,16H,4,10-11H2,1-3H3
InChIKeyNAKUXWPZTOMDPA-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-benzylsulfanyl-3-hydroxy-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-benzylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate
CID 10852469
(2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid
CID 3246108
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095
ethyl 4-benzylsulfanyl-2-hydroxy-4-oxobutanoate
CID 11482565
(2S)-2-amino-3-benzylsulfanyl-3-methyl-N-propan-2-ylbutanamide
CID 22841627
ethyl (3R,5R,6R)-3,5-dihydroxy-4,4,6-trimethyl-7-phenylmethoxyheptanoate
CID 25178199
ethyl 2-benzylsulfanyl-2-methyl-4-oxo-4-phenylbutanoate
CID 90937137
ethyl 2-phenylacetate
CID 7590
3-benzylsulfanyl-2-formamido-3-methylbutanoic acid
CID 10084337
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
diethyl 3-phenylmethoxypentanedioate
CID 73212048

Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzylsulfanyl-3-hydroxy-4-methylpentanoate?
The IUPAC name of ethyl 4-benzylsulfanyl-3-hydroxy-4-methylpentanoate (CID 10684320) is ethyl 4-benzylsulfanyl-3-hydroxy-4-methylpentanoate.
What is the SMILES notation for ethyl 4-benzylsulfanyl-3-hydroxy-4-methylpentanoate?
The canonical SMILES for ethyl 4-benzylsulfanyl-3-hydroxy-4-methylpentanoate is CCOC(=O)CC(O)C(C)(C)SCc1ccccc1.
What is the InChIKey of ethyl 4-benzylsulfanyl-3-hydroxy-4-methylpentanoate?
The InChIKey is NAKUXWPZTOMDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-4-18-14(17)10-13(16)15(2,3)19-11-12-8-6-5-7-9-12/h5-9,13,16H,4,10-11H2,1-3H3.
What are the key properties of ethyl 4-benzylsulfanyl-3-hydroxy-4-methylpentanoate?
ethyl 4-benzylsulfanyl-3-hydroxy-4-methylpentanoate has a molecular weight of 282.40 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzylsulfanyl-3-hydroxy-4-methylpentanoate is sourced from PubChem (CID 10684320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).