tert-butyl 3-[2-(4-fluorophenyl)sulfanylethyl]-4,4-dimethylpentanoate

C19H29FO2S — CID 71018069

IUPACtert-butyl 3-[2-(4-fluorophenyl)sulfanylethyl]-4,4-dimethylpentanoate
SMILESCC(C)(C)OC(=O)CC(CCSc1ccc(F)cc1)C(C)(C)C
InChIInChI=1S/C19H29FO2S/c1-18(2,3)14(13-17(21)22-19(4,5)6)11-12-23-16-9-7-15(20)8-10-16/h7-10,14H,11-13H2,1-6H3
InChIKeyINSXDUSYMISHKE-UHFFFAOYSA-N
MW340.50 g/mol
LogP5.70
Rot. Bonds6

About tert-butyl 3-[2-(4-fluorophenyl)sulfanylethyl]-4,4-dimethylpentanoate

tert-butyl 3-[2-(4-fluorophenyl)sulfanylethyl]-4,4-dimethylpentanoate (PubChem CID 71018069) has the molecular formula C19H29FO2S and a molecular weight of 340.50 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-fluorophenyl)sulfanylethyl]-4,4-dimethylpentanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-(4-fluorophenyl)sulfanylethyl]-4,4-dimethylpentanoate
PubChem CID71018069
Molecular FormulaC19H29FO2S
Molecular Weight340.50 g/mol
Exact Mass340.19
IUPAC Nametert-butyl 3-[2-(4-fluorophenyl)sulfanylethyl]-4,4-dimethylpentanoate
SMILESCC(C)(C)OC(=O)CC(CCSc1ccc(F)cc1)C(C)(C)C
InChIInChI=1S/C19H29FO2S/c1-18(2,3)14(13-17(21)22-19(4,5)6)11-12-23-16-9-7-15(20)8-10-16/h7-10,14H,11-13H2,1-6H3
InChIKeyINSXDUSYMISHKE-UHFFFAOYSA-N
XLogP5.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4-fluorophenyl)sulfanylethyl]-4,4-dimethylpentanoate?
The IUPAC name of tert-butyl 3-[2-(4-fluorophenyl)sulfanylethyl]-4,4-dimethylpentanoate (CID 71018069) is tert-butyl 3-[2-(4-fluorophenyl)sulfanylethyl]-4,4-dimethylpentanoate.
What is the SMILES notation for tert-butyl 3-[2-(4-fluorophenyl)sulfanylethyl]-4,4-dimethylpentanoate?
The canonical SMILES for tert-butyl 3-[2-(4-fluorophenyl)sulfanylethyl]-4,4-dimethylpentanoate is CC(C)(C)OC(=O)CC(CCSc1ccc(F)cc1)C(C)(C)C.
What is the InChIKey of tert-butyl 3-[2-(4-fluorophenyl)sulfanylethyl]-4,4-dimethylpentanoate?
The InChIKey is INSXDUSYMISHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FO2S/c1-18(2,3)14(13-17(21)22-19(4,5)6)11-12-23-16-9-7-15(20)8-10-16/h7-10,14H,11-13H2,1-6H3.
What are the key properties of tert-butyl 3-[2-(4-fluorophenyl)sulfanylethyl]-4,4-dimethylpentanoate?
tert-butyl 3-[2-(4-fluorophenyl)sulfanylethyl]-4,4-dimethylpentanoate has a molecular weight of 340.50 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(4-fluorophenyl)sulfanylethyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 71018069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).