3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propanamide

C26H41NO2S — CID 14986566

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propanamide
SMILESCC(C)(C)c1cc(SCCC(=O)NC2CCC3CC2C3(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H41NO2S/c1-24(2,3)19-14-17(15-20(23(19)29)25(4,5)6)30-12-11-22(28)27-21-10-9-16-13-18(21)26(16,7)8/h14-16,18,21,29H,9-13H2,1-8H3,(H,27,28)
InChIKeyMRWQYHGNDUYGBF-UHFFFAOYSA-N
MW431.69 g/mol
LogP6.41
Rot. Bonds5

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propanamide

3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propanamide (PubChem CID 14986566) has the molecular formula C26H41NO2S and a molecular weight of 431.69 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propanamide.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propanamide
PubChem CID14986566
Molecular FormulaC26H41NO2S
Molecular Weight431.69 g/mol
Exact Mass431.29
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propanamide
SMILESCC(C)(C)c1cc(SCCC(=O)NC2CCC3CC2C3(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H41NO2S/c1-24(2,3)19-14-17(15-20(23(19)29)25(4,5)6)30-12-11-22(28)27-21-10-9-16-13-18(21)26(16,7)8/h14-16,18,21,29H,9-13H2,1-8H3,(H,27,28)
InChIKeyMRWQYHGNDUYGBF-UHFFFAOYSA-N
XLogP6.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.69
LogP ≤ 56.41
H-Bond Donors ≤ 52
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-N-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propanamide?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propanamide (CID 14986566) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propanamide.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propanamide?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propanamide is CC(C)(C)c1cc(SCCC(=O)NC2CCC3CC2C3(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propanamide?
The InChIKey is MRWQYHGNDUYGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO2S/c1-24(2,3)19-14-17(15-20(23(19)29)25(4,5)6)30-12-11-22(28)27-21-10-9-16-13-18(21)26(16,7)8/h14-16,18,21,29H,9-13H2,1-8H3,(H,27,28).
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propanamide?
3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propanamide has a molecular weight of 431.69 g/mol, XLogP of 6.41, 5 rotatable bonds, 2 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-N-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propanamide is sourced from PubChem (CID 14986566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).