3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methyl-1-pyrrolidin-1-ylpropan-1-one

C22H35NO2S — CID 15056307

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(CSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)N1CCCC1
InChIInChI=1S/C22H35NO2S/c1-15(20(25)23-10-8-9-11-23)14-26-16-12-17(21(2,3)4)19(24)18(13-16)22(5,6)7/h12-13,15,24H,8-11,14H2,1-7H3
InChIKeyAHKKWVXYCCZBKO-UHFFFAOYSA-N
MW377.59 g/mol
LogP5.34
Rot. Bonds4

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methyl-1-pyrrolidin-1-ylpropan-1-one

3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methyl-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 15056307) has the molecular formula C22H35NO2S and a molecular weight of 377.59 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methyl-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methyl-1-pyrrolidin-1-ylpropan-1-one
PubChem CID15056307
Molecular FormulaC22H35NO2S
Molecular Weight377.59 g/mol
Exact Mass377.24
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(CSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)N1CCCC1
InChIInChI=1S/C22H35NO2S/c1-15(20(25)23-10-8-9-11-23)14-26-16-12-17(21(2,3)4)19(24)18(13-16)22(5,6)7/h12-13,15,24H,8-11,14H2,1-7H3
InChIKeyAHKKWVXYCCZBKO-UHFFFAOYSA-N
XLogP5.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.59
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methyl-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methyl-1-pyrrolidin-1-ylpropan-1-one (CID 15056307) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methyl-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methyl-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methyl-1-pyrrolidin-1-ylpropan-1-one is CC(CSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)N1CCCC1.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methyl-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is AHKKWVXYCCZBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO2S/c1-15(20(25)23-10-8-9-11-23)14-26-16-12-17(21(2,3)4)19(24)18(13-16)22(5,6)7/h12-13,15,24H,8-11,14H2,1-7H3.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methyl-1-pyrrolidin-1-ylpropan-1-one?
3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methyl-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 377.59 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methyl-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 15056307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).