(4-hydroxy-3,5-dimethoxyphenyl)methyl piperidine-1-carbodithioate

C15H21NO3S2 — CID 54295352

IUPAC(4-hydroxy-3,5-dimethoxyphenyl)methyl piperidine-1-carbodithioate
SMILESCOc1cc(CSC(=S)N2CCCCC2)cc(OC)c1O
InChIInChI=1S/C15H21NO3S2/c1-18-12-8-11(9-13(19-2)14(12)17)10-21-15(20)16-6-4-3-5-7-16/h8-9,17H,3-7,10H2,1-2H3
InChIKeySAKGVSPFERRQES-UHFFFAOYSA-N
MW327.47 g/mol
LogP3.41
Rot. Bonds4

About (4-hydroxy-3,5-dimethoxyphenyl)methyl piperidine-1-carbodithioate

(4-hydroxy-3,5-dimethoxyphenyl)methyl piperidine-1-carbodithioate (PubChem CID 54295352) has the molecular formula C15H21NO3S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is (4-hydroxy-3,5-dimethoxyphenyl)methyl piperidine-1-carbodithioate.

Molecular Properties

Compound Name(4-hydroxy-3,5-dimethoxyphenyl)methyl piperidine-1-carbodithioate
PubChem CID54295352
Molecular FormulaC15H21NO3S2
Molecular Weight327.47 g/mol
Exact Mass327.10
IUPAC Name(4-hydroxy-3,5-dimethoxyphenyl)methyl piperidine-1-carbodithioate
SMILESCOc1cc(CSC(=S)N2CCCCC2)cc(OC)c1O
InChIInChI=1S/C15H21NO3S2/c1-18-12-8-11(9-13(19-2)14(12)17)10-21-15(20)16-6-4-3-5-7-16/h8-9,17H,3-7,10H2,1-2H3
InChIKeySAKGVSPFERRQES-UHFFFAOYSA-N
XLogP3.41
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.41
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 (4-hydroxy-3,5-dimethoxyphenyl)methyl piperidine-1-carbodithioate?
The IUPAC name of (4-hydroxy-3,5-dimethoxyphenyl)methyl piperidine-1-carbodithioate (CID 54295352) is (4-hydroxy-3,5-dimethoxyphenyl)methyl piperidine-1-carbodithioate.
What is the SMILES notation for (4-hydroxy-3,5-dimethoxyphenyl)methyl piperidine-1-carbodithioate?
The canonical SMILES for (4-hydroxy-3,5-dimethoxyphenyl)methyl piperidine-1-carbodithioate is COc1cc(CSC(=S)N2CCCCC2)cc(OC)c1O.
What is the InChIKey of (4-hydroxy-3,5-dimethoxyphenyl)methyl piperidine-1-carbodithioate?
The InChIKey is SAKGVSPFERRQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S2/c1-18-12-8-11(9-13(19-2)14(12)17)10-21-15(20)16-6-4-3-5-7-16/h8-9,17H,3-7,10H2,1-2H3.
What are the key properties of (4-hydroxy-3,5-dimethoxyphenyl)methyl piperidine-1-carbodithioate?
(4-hydroxy-3,5-dimethoxyphenyl)methyl piperidine-1-carbodithioate has a molecular weight of 327.47 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3,5-dimethoxyphenyl)methyl piperidine-1-carbodithioate is sourced from PubChem (CID 54295352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).