3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N,N-di(propan-2-yl)propanamide

C23H39NO2S — CID 14479948

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N,N-di(propan-2-yl)propanamide
SMILESCC(C)N(C(=O)CCSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C)C
InChIInChI=1S/C23H39NO2S/c1-15(2)24(16(3)4)20(25)11-12-27-17-13-18(22(5,6)7)21(26)19(14-17)23(8,9)10/h13-16,26H,11-12H2,1-10H3
InChIKeyGGRPLPKKDGMOIG-UHFFFAOYSA-N
MW393.64 g/mol
LogP6.11
Rot. Bonds6

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N,N-di(propan-2-yl)propanamide

3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N,N-di(propan-2-yl)propanamide (PubChem CID 14479948) has the molecular formula C23H39NO2S and a molecular weight of 393.64 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N,N-di(propan-2-yl)propanamide.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N,N-di(propan-2-yl)propanamide
PubChem CID14479948
Molecular FormulaC23H39NO2S
Molecular Weight393.64 g/mol
Exact Mass393.27
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N,N-di(propan-2-yl)propanamide
SMILESCC(C)N(C(=O)CCSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C)C
InChIInChI=1S/C23H39NO2S/c1-15(2)24(16(3)4)20(25)11-12-27-17-13-18(22(5,6)7)21(26)19(14-17)23(8,9)10/h13-16,26H,11-12H2,1-10H3
InChIKeyGGRPLPKKDGMOIG-UHFFFAOYSA-N
XLogP6.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.64
LogP ≤ 56.11
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-N,N-di(propan-2-yl)propanamide?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N,N-di(propan-2-yl)propanamide (CID 14479948) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N,N-di(propan-2-yl)propanamide.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N,N-di(propan-2-yl)propanamide?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N,N-di(propan-2-yl)propanamide is CC(C)N(C(=O)CCSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C)C.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N,N-di(propan-2-yl)propanamide?
The InChIKey is GGRPLPKKDGMOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO2S/c1-15(2)24(16(3)4)20(25)11-12-27-17-13-18(22(5,6)7)21(26)19(14-17)23(8,9)10/h13-16,26H,11-12H2,1-10H3.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N,N-di(propan-2-yl)propanamide?
3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N,N-di(propan-2-yl)propanamide has a molecular weight of 393.64 g/mol, XLogP of 6.11, 6 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-N,N-di(propan-2-yl)propanamide is sourced from PubChem (CID 14479948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).