2-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl piperidine-1-carbodithioate

C17H25NO3S2 — CID 134917329

IUPAC2-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl piperidine-1-carbodithioate
SMILESCOc1cc(C(C)(C)SC(=S)N2CCCCC2)cc(OC)c1O
InChIInChI=1S/C17H25NO3S2/c1-17(2,23-16(22)18-8-6-5-7-9-18)12-10-13(20-3)15(19)14(11-12)21-4/h10-11,19H,5-9H2,1-4H3
InChIKeyPTGPDFNRHFQJJL-UHFFFAOYSA-N
MW355.53 g/mol
LogP4.15
Rot. Bonds4

About 2-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl piperidine-1-carbodithioate

2-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl piperidine-1-carbodithioate (PubChem CID 134917329) has the molecular formula C17H25NO3S2 and a molecular weight of 355.53 g/mol. Its IUPAC name is 2-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl piperidine-1-carbodithioate.

Molecular Properties

Compound Name2-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl piperidine-1-carbodithioate
PubChem CID134917329
Molecular FormulaC17H25NO3S2
Molecular Weight355.53 g/mol
Exact Mass355.13
IUPAC Name2-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl piperidine-1-carbodithioate
SMILESCOc1cc(C(C)(C)SC(=S)N2CCCCC2)cc(OC)c1O
InChIInChI=1S/C17H25NO3S2/c1-17(2,23-16(22)18-8-6-5-7-9-18)12-10-13(20-3)15(19)14(11-12)21-4/h10-11,19H,5-9H2,1-4H3
InChIKeyPTGPDFNRHFQJJL-UHFFFAOYSA-N
XLogP4.15
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl piperidine-1-carbodithioate?
The IUPAC name of 2-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl piperidine-1-carbodithioate (CID 134917329) is 2-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl piperidine-1-carbodithioate.
What is the SMILES notation for 2-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl piperidine-1-carbodithioate?
The canonical SMILES for 2-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl piperidine-1-carbodithioate is COc1cc(C(C)(C)SC(=S)N2CCCCC2)cc(OC)c1O.
What is the InChIKey of 2-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl piperidine-1-carbodithioate?
The InChIKey is PTGPDFNRHFQJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S2/c1-17(2,23-16(22)18-8-6-5-7-9-18)12-10-13(20-3)15(19)14(11-12)21-4/h10-11,19H,5-9H2,1-4H3.
What are the key properties of 2-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl piperidine-1-carbodithioate?
2-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl piperidine-1-carbodithioate has a molecular weight of 355.53 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl piperidine-1-carbodithioate is sourced from PubChem (CID 134917329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).