2-[(1R,2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclohexyl]sulfanyl-1-piperidin-1-ylethanone

C27H43NO2S2 — CID 15287685

IUPAC2-[(1R,2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclohexyl]sulfanyl-1-piperidin-1-ylethanone
SMILESCC(C)(C)c1cc(S[C@@H]2CCCC[C@H]2SCC(=O)N2CCCCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H43NO2S2/c1-26(2,3)20-16-19(17-21(25(20)30)27(4,5)6)32-23-13-9-8-12-22(23)31-18-24(29)28-14-10-7-11-15-28/h16-17,22-23,30H,7-15,18H2,1-6H3/t22-,23-/m1/s1
InChIKeyAMHKJCYHLPNRHD-DHIUTWEWSA-N
MW477.78 g/mol
LogP7.14
Rot. Bonds5

About 2-[(1R,2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclohexyl]sulfanyl-1-piperidin-1-ylethanone

2-[(1R,2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclohexyl]sulfanyl-1-piperidin-1-ylethanone (PubChem CID 15287685) has the molecular formula C27H43NO2S2 and a molecular weight of 477.78 g/mol. Its IUPAC name is 2-[(1R,2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclohexyl]sulfanyl-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(1R,2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclohexyl]sulfanyl-1-piperidin-1-ylethanone
PubChem CID15287685
Molecular FormulaC27H43NO2S2
Molecular Weight477.78 g/mol
Exact Mass477.27
IUPAC Name2-[(1R,2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclohexyl]sulfanyl-1-piperidin-1-ylethanone
SMILESCC(C)(C)c1cc(S[C@@H]2CCCC[C@H]2SCC(=O)N2CCCCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H43NO2S2/c1-26(2,3)20-16-19(17-21(25(20)30)27(4,5)6)32-23-13-9-8-12-22(23)31-18-24(29)28-14-10-7-11-15-28/h16-17,22-23,30H,7-15,18H2,1-6H3/t22-,23-/m1/s1
InChIKeyAMHKJCYHLPNRHD-DHIUTWEWSA-N
XLogP7.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.78
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclohexyl]sulfanyl-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(1R,2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclohexyl]sulfanyl-1-piperidin-1-ylethanone (CID 15287685) is 2-[(1R,2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclohexyl]sulfanyl-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(1R,2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclohexyl]sulfanyl-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(1R,2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclohexyl]sulfanyl-1-piperidin-1-ylethanone is CC(C)(C)c1cc(S[C@@H]2CCCC[C@H]2SCC(=O)N2CCCCC2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[(1R,2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclohexyl]sulfanyl-1-piperidin-1-ylethanone?
The InChIKey is AMHKJCYHLPNRHD-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H43NO2S2/c1-26(2,3)20-16-19(17-21(25(20)30)27(4,5)6)32-23-13-9-8-12-22(23)31-18-24(29)28-14-10-7-11-15-28/h16-17,22-23,30H,7-15,18H2,1-6H3/t22-,23-/m1/s1.
What are the key properties of 2-[(1R,2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclohexyl]sulfanyl-1-piperidin-1-ylethanone?
2-[(1R,2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclohexyl]sulfanyl-1-piperidin-1-ylethanone has a molecular weight of 477.78 g/mol, XLogP of 7.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclohexyl]sulfanyl-1-piperidin-1-ylethanone is sourced from PubChem (CID 15287685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).