methyl 5-chloro-3,3-dimethyl-4-phenylsulfanylpentanoate

C14H19ClO2S — CID 101169646

IUPACmethyl 5-chloro-3,3-dimethyl-4-phenylsulfanylpentanoate
SMILESCOC(=O)CC(C)(C)C(CCl)Sc1ccccc1
InChIInChI=1S/C14H19ClO2S/c1-14(2,9-13(16)17-3)12(10-15)18-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3
InChIKeyBQCIADXOHLCYSP-UHFFFAOYSA-N
MW286.82 g/mol
LogP3.98
Rot. Bonds6

About methyl 5-chloro-3,3-dimethyl-4-phenylsulfanylpentanoate

methyl 5-chloro-3,3-dimethyl-4-phenylsulfanylpentanoate (PubChem CID 101169646) has the molecular formula C14H19ClO2S and a molecular weight of 286.82 g/mol. Its IUPAC name is methyl 5-chloro-3,3-dimethyl-4-phenylsulfanylpentanoate.

Molecular Properties

Compound Namemethyl 5-chloro-3,3-dimethyl-4-phenylsulfanylpentanoate
PubChem CID101169646
Molecular FormulaC14H19ClO2S
Molecular Weight286.82 g/mol
Exact Mass286.08
IUPAC Namemethyl 5-chloro-3,3-dimethyl-4-phenylsulfanylpentanoate
SMILESCOC(=O)CC(C)(C)C(CCl)Sc1ccccc1
InChIInChI=1S/C14H19ClO2S/c1-14(2,9-13(16)17-3)12(10-15)18-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3
InChIKeyBQCIADXOHLCYSP-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.82
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-phenylsulfanylbutanoate
CID 10750953
methyl 3,3-dimethyl-4-oxo-4-phenylbutanoate
CID 57437539
benzyl 3,3,4-trimethylpentanoate
CID 162413973
methyl 4-methylboranyl-4-phenylsulfanylbutanoate
CID 142153831
7-methoxy-4-methyl-7-oxo-4-phenylsulfanylheptanoic acid
CID 90393238
methyl 3-chloro-3-(4-phenylphenyl)butanoate
CID 54379979
methyl 3-methyl-4-oxo-3-phenylbutanoate
CID 131854689
tert-butyl 3-oxo-3-phenylsulfanylpropanoate
CID 12732828
4-[4,6-bis(3-hydroxy-3-methyl-2-phenylsulfanylbutyl)-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol
CID 11843361
1-methoxy-1-phenylsulfanylpropan-2-one
CID 12617819
(2S)-3-hydroxy-3-methyl-2-phenylsulfanylbutanoic acid
CID 124639034
methyl 2-oxo-4-phenylsulfanylpentanoate
CID 10889971

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-3,3-dimethyl-4-phenylsulfanylpentanoate?
The IUPAC name of methyl 5-chloro-3,3-dimethyl-4-phenylsulfanylpentanoate (CID 101169646) is methyl 5-chloro-3,3-dimethyl-4-phenylsulfanylpentanoate.
What is the SMILES notation for methyl 5-chloro-3,3-dimethyl-4-phenylsulfanylpentanoate?
The canonical SMILES for methyl 5-chloro-3,3-dimethyl-4-phenylsulfanylpentanoate is COC(=O)CC(C)(C)C(CCl)Sc1ccccc1.
What is the InChIKey of methyl 5-chloro-3,3-dimethyl-4-phenylsulfanylpentanoate?
The InChIKey is BQCIADXOHLCYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2S/c1-14(2,9-13(16)17-3)12(10-15)18-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3.
What are the key properties of methyl 5-chloro-3,3-dimethyl-4-phenylsulfanylpentanoate?
methyl 5-chloro-3,3-dimethyl-4-phenylsulfanylpentanoate has a molecular weight of 286.82 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-3,3-dimethyl-4-phenylsulfanylpentanoate is sourced from PubChem (CID 101169646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).