piperidin-2-ylmethyl 3,5-ditert-butyl-4-hydroxybenzenecarbodithioate

C21H33NOS2 — CID 135840355

IUPACpiperidin-2-ylmethyl 3,5-ditert-butyl-4-hydroxybenzenecarbodithioate
SMILESCC(C)(C)c1cc(C(=S)SCC2CCCCN2)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H33NOS2/c1-20(2,3)16-11-14(12-17(18(16)23)21(4,5)6)19(24)25-13-15-9-7-8-10-22-15/h11-12,15,22-23H,7-10,13H2,1-6H3
InChIKeyFPHFGBFPKSGQBA-UHFFFAOYSA-N
MW379.64 g/mol
LogP5.54
Rot. Bonds3

About piperidin-2-ylmethyl 3,5-ditert-butyl-4-hydroxybenzenecarbodithioate

piperidin-2-ylmethyl 3,5-ditert-butyl-4-hydroxybenzenecarbodithioate (PubChem CID 135840355) has the molecular formula C21H33NOS2 and a molecular weight of 379.64 g/mol. Its IUPAC name is piperidin-2-ylmethyl 3,5-ditert-butyl-4-hydroxybenzenecarbodithioate.

Molecular Properties

Compound Namepiperidin-2-ylmethyl 3,5-ditert-butyl-4-hydroxybenzenecarbodithioate
PubChem CID135840355
Molecular FormulaC21H33NOS2
Molecular Weight379.64 g/mol
Exact Mass379.20
IUPAC Namepiperidin-2-ylmethyl 3,5-ditert-butyl-4-hydroxybenzenecarbodithioate
SMILESCC(C)(C)c1cc(C(=S)SCC2CCCCN2)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H33NOS2/c1-20(2,3)16-11-14(12-17(18(16)23)21(4,5)6)19(24)25-13-15-9-7-8-10-22-15/h11-12,15,22-23H,7-10,13H2,1-6H3
InChIKeyFPHFGBFPKSGQBA-UHFFFAOYSA-N
XLogP5.54
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.64
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of piperidin-2-ylmethyl 3,5-ditert-butyl-4-hydroxybenzenecarbodithioate?
The IUPAC name of piperidin-2-ylmethyl 3,5-ditert-butyl-4-hydroxybenzenecarbodithioate (CID 135840355) is piperidin-2-ylmethyl 3,5-ditert-butyl-4-hydroxybenzenecarbodithioate.
What is the SMILES notation for piperidin-2-ylmethyl 3,5-ditert-butyl-4-hydroxybenzenecarbodithioate?
The canonical SMILES for piperidin-2-ylmethyl 3,5-ditert-butyl-4-hydroxybenzenecarbodithioate is CC(C)(C)c1cc(C(=S)SCC2CCCCN2)cc(C(C)(C)C)c1O.
What is the InChIKey of piperidin-2-ylmethyl 3,5-ditert-butyl-4-hydroxybenzenecarbodithioate?
The InChIKey is FPHFGBFPKSGQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NOS2/c1-20(2,3)16-11-14(12-17(18(16)23)21(4,5)6)19(24)25-13-15-9-7-8-10-22-15/h11-12,15,22-23H,7-10,13H2,1-6H3.
What are the key properties of piperidin-2-ylmethyl 3,5-ditert-butyl-4-hydroxybenzenecarbodithioate?
piperidin-2-ylmethyl 3,5-ditert-butyl-4-hydroxybenzenecarbodithioate has a molecular weight of 379.64 g/mol, XLogP of 5.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-2-ylmethyl 3,5-ditert-butyl-4-hydroxybenzenecarbodithioate is sourced from PubChem (CID 135840355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).