butyl 2,2-dimethyl-3-(1-phenylethylsulfanyl)propanoate

C17H26O2S — CID 176571481

IUPACbutyl 2,2-dimethyl-3-(1-phenylethylsulfanyl)propanoate
SMILESCCCCOC(=O)C(C)(C)CSC(C)c1ccccc1
InChIInChI=1S/C17H26O2S/c1-5-6-12-19-16(18)17(3,4)13-20-14(2)15-10-8-7-9-11-15/h7-11,14H,5-6,12-13H2,1-4H3
InChIKeyQLPDFFGVUQDZCH-UHFFFAOYSA-N
MW294.46 g/mol
LogP4.85
Rot. Bonds8

About butyl 2,2-dimethyl-3-(1-phenylethylsulfanyl)propanoate

butyl 2,2-dimethyl-3-(1-phenylethylsulfanyl)propanoate (PubChem CID 176571481) has the molecular formula C17H26O2S and a molecular weight of 294.46 g/mol. Its IUPAC name is butyl 2,2-dimethyl-3-(1-phenylethylsulfanyl)propanoate.

Molecular Properties

Compound Namebutyl 2,2-dimethyl-3-(1-phenylethylsulfanyl)propanoate
PubChem CID176571481
Molecular FormulaC17H26O2S
Molecular Weight294.46 g/mol
Exact Mass294.17
IUPAC Namebutyl 2,2-dimethyl-3-(1-phenylethylsulfanyl)propanoate
SMILESCCCCOC(=O)C(C)(C)CSC(C)c1ccccc1
InChIInChI=1S/C17H26O2S/c1-5-6-12-19-16(18)17(3,4)13-20-14(2)15-10-8-7-9-11-15/h7-11,14H,5-6,12-13H2,1-4H3
InChIKeyQLPDFFGVUQDZCH-UHFFFAOYSA-N
XLogP4.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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pentyl (2S)-2-phenylpropanoate
CID 70845237
(2R)-3-butoxy-3-oxo-2-phenylpropanoic acid
CID 129385176
dibutyl 2-chloro-2-phenylpropanedioate
CID 19073801
butan-2-ylbenzene;butyl 2,2-dimethylbutanoate;butyl 2-methylbutanoate;2-methylbutan-2-ylbenzene;methyl 2-methylbutanoate
CID 159004277
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Frequently Asked Questions

What is the IUPAC name of butyl 2,2-dimethyl-3-(1-phenylethylsulfanyl)propanoate?
The IUPAC name of butyl 2,2-dimethyl-3-(1-phenylethylsulfanyl)propanoate (CID 176571481) is butyl 2,2-dimethyl-3-(1-phenylethylsulfanyl)propanoate.
What is the SMILES notation for butyl 2,2-dimethyl-3-(1-phenylethylsulfanyl)propanoate?
The canonical SMILES for butyl 2,2-dimethyl-3-(1-phenylethylsulfanyl)propanoate is CCCCOC(=O)C(C)(C)CSC(C)c1ccccc1.
What is the InChIKey of butyl 2,2-dimethyl-3-(1-phenylethylsulfanyl)propanoate?
The InChIKey is QLPDFFGVUQDZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2S/c1-5-6-12-19-16(18)17(3,4)13-20-14(2)15-10-8-7-9-11-15/h7-11,14H,5-6,12-13H2,1-4H3.
What are the key properties of butyl 2,2-dimethyl-3-(1-phenylethylsulfanyl)propanoate?
butyl 2,2-dimethyl-3-(1-phenylethylsulfanyl)propanoate has a molecular weight of 294.46 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2-dimethyl-3-(1-phenylethylsulfanyl)propanoate is sourced from PubChem (CID 176571481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).