ethyl 4-benzylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate

C17H26O3S — CID 10852469

IUPACethyl 4-benzylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate
SMILESCCOC(=O)C(C)(C)C(O)C(C)(C)SCc1ccccc1
InChIInChI=1S/C17H26O3S/c1-6-20-15(19)16(2,3)14(18)17(4,5)21-12-13-10-8-7-9-11-13/h7-11,14,18H,6,12H2,1-5H3
InChIKeySWIBMTSLEKHTNI-UHFFFAOYSA-N
MW310.46 g/mol
LogP3.65
Rot. Bonds7

About ethyl 4-benzylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate

ethyl 4-benzylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate (PubChem CID 10852469) has the molecular formula C17H26O3S and a molecular weight of 310.46 g/mol. Its IUPAC name is ethyl 4-benzylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate.

Molecular Properties

Compound Nameethyl 4-benzylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate
PubChem CID10852469
Molecular FormulaC17H26O3S
Molecular Weight310.46 g/mol
Exact Mass310.16
IUPAC Nameethyl 4-benzylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate
SMILESCCOC(=O)C(C)(C)C(O)C(C)(C)SCc1ccccc1
InChIInChI=1S/C17H26O3S/c1-6-20-15(19)16(2,3)14(18)17(4,5)21-12-13-10-8-7-9-11-13/h7-11,14,18H,6,12H2,1-5H3
InChIKeySWIBMTSLEKHTNI-UHFFFAOYSA-N
XLogP3.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-benzylsulfanyl-3-hydroxy-4-methylpentanoate
CID 10684320
(2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid
CID 3246108
ethyl 2-benzylsulfanyl-2-methyl-4-oxo-4-phenylbutanoate
CID 90937137
diethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate
CID 135197301
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023
diethyl 3-(dibenzylamino)-2,2-dimethylbutanedioate
CID 102464629
(2S)-2-amino-3-benzylsulfanyl-3-methyl-N-propan-2-ylbutanamide
CID 22841627
ethyl 3-chlorosulfonyloxy-2,2-dimethyl-4-phenylbutanoate
CID 135339077
(4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate
CID 11403242
ethyl 2-(benzyldisulfanyl)-2,2-difluoroacetate
CID 132821476
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
ethyl 2-[(4-aminophenyl)methylsulfanyl]-2-methylpropanoate
CID 82178685

Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate?
The IUPAC name of ethyl 4-benzylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate (CID 10852469) is ethyl 4-benzylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate.
What is the SMILES notation for ethyl 4-benzylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate?
The canonical SMILES for ethyl 4-benzylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate is CCOC(=O)C(C)(C)C(O)C(C)(C)SCc1ccccc1.
What is the InChIKey of ethyl 4-benzylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate?
The InChIKey is SWIBMTSLEKHTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3S/c1-6-20-15(19)16(2,3)14(18)17(4,5)21-12-13-10-8-7-9-11-13/h7-11,14,18H,6,12H2,1-5H3.
What are the key properties of ethyl 4-benzylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate?
ethyl 4-benzylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate has a molecular weight of 310.46 g/mol, XLogP of 3.65, 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-2,2,4-trimethylpentanoate is sourced from PubChem (CID 10852469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).