phenyl 4-methylsulfanyl-2-phenylbutanoate

C17H18O2S — CID 174311229

IUPACphenyl 4-methylsulfanyl-2-phenylbutanoate
SMILESCSCCC(C(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C17H18O2S/c1-20-13-12-16(14-8-4-2-5-9-14)17(18)19-15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3
InChIKeyTUTHMZQRNSTQCV-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.13
Rot. Bonds6

About phenyl 4-methylsulfanyl-2-phenylbutanoate

phenyl 4-methylsulfanyl-2-phenylbutanoate (PubChem CID 174311229) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is phenyl 4-methylsulfanyl-2-phenylbutanoate.

Molecular Properties

Compound Namephenyl 4-methylsulfanyl-2-phenylbutanoate
PubChem CID174311229
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Namephenyl 4-methylsulfanyl-2-phenylbutanoate
SMILESCSCCC(C(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C17H18O2S/c1-20-13-12-16(14-8-4-2-5-9-14)17(18)19-15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3
InChIKeyTUTHMZQRNSTQCV-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

formaldehyde;bis(phenyl 2-phenylbutanoate)
CID 174580951
phenyl 5-formyloxy-2-phenylpentanoate
CID 174942260
1-phenylethyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 61279257
(4-hydroxyphenyl) 2-(4-hydroxyphenyl)-4-phenoxybutanoate
CID 57017115
2-phenoxycarbonylpentanoic acid
CID 54073131
phenyl 2-methylsulfonyloxy-2-phenylacetate
CID 118035163
(3-methylphenyl) 2-phenylbutanoate
CID 91719286
phenyl (2R)-2-hydroxy-2-phenylacetate
CID 15685596
(4-acetylphenyl) (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 8764120
phenyl 3-oxo-2-phenylbutanoate
CID 22555082
phenyl N-(2-methylsulfanylethyl)carbamate
CID 60637251
(4-acetylphenyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 8763742

Frequently Asked Questions

What is the IUPAC name of phenyl 4-methylsulfanyl-2-phenylbutanoate?
The IUPAC name of phenyl 4-methylsulfanyl-2-phenylbutanoate (CID 174311229) is phenyl 4-methylsulfanyl-2-phenylbutanoate.
What is the SMILES notation for phenyl 4-methylsulfanyl-2-phenylbutanoate?
The canonical SMILES for phenyl 4-methylsulfanyl-2-phenylbutanoate is CSCCC(C(=O)Oc1ccccc1)c1ccccc1.
What is the InChIKey of phenyl 4-methylsulfanyl-2-phenylbutanoate?
The InChIKey is TUTHMZQRNSTQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S/c1-20-13-12-16(14-8-4-2-5-9-14)17(18)19-15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3.
What are the key properties of phenyl 4-methylsulfanyl-2-phenylbutanoate?
phenyl 4-methylsulfanyl-2-phenylbutanoate has a molecular weight of 286.40 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-methylsulfanyl-2-phenylbutanoate is sourced from PubChem (CID 174311229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).