3,3-diphenylbutyl piperidine-1-carbodithioate

C22H27NS2 — CID 91216742

IUPAC3,3-diphenylbutyl piperidine-1-carbodithioate
SMILESCC(CCSC(=S)N1CCCCC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27NS2/c1-22(19-11-5-2-6-12-19,20-13-7-3-8-14-20)15-18-25-21(24)23-16-9-4-10-17-23/h2-3,5-8,11-14H,4,9-10,15-18H2,1H3
InChIKeyPEPFEKGGOKUZLS-UHFFFAOYSA-N
MW369.60 g/mol
LogP5.89
Rot. Bonds5

About 3,3-diphenylbutyl piperidine-1-carbodithioate

3,3-diphenylbutyl piperidine-1-carbodithioate (PubChem CID 91216742) has the molecular formula C22H27NS2 and a molecular weight of 369.60 g/mol. Its IUPAC name is 3,3-diphenylbutyl piperidine-1-carbodithioate.

Molecular Properties

Compound Name3,3-diphenylbutyl piperidine-1-carbodithioate
PubChem CID91216742
Molecular FormulaC22H27NS2
Molecular Weight369.60 g/mol
Exact Mass369.16
IUPAC Name3,3-diphenylbutyl piperidine-1-carbodithioate
SMILESCC(CCSC(=S)N1CCCCC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27NS2/c1-22(19-11-5-2-6-12-19,20-13-7-3-8-14-20)15-18-25-21(24)23-16-9-4-10-17-23/h2-3,5-8,11-14H,4,9-10,15-18H2,1H3
InChIKeyPEPFEKGGOKUZLS-UHFFFAOYSA-N
XLogP5.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.60
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3,3-diphenylbutyl piperidine-1-carbodithioate?
The IUPAC name of 3,3-diphenylbutyl piperidine-1-carbodithioate (CID 91216742) is 3,3-diphenylbutyl piperidine-1-carbodithioate.
What is the SMILES notation for 3,3-diphenylbutyl piperidine-1-carbodithioate?
The canonical SMILES for 3,3-diphenylbutyl piperidine-1-carbodithioate is CC(CCSC(=S)N1CCCCC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3,3-diphenylbutyl piperidine-1-carbodithioate?
The InChIKey is PEPFEKGGOKUZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NS2/c1-22(19-11-5-2-6-12-19,20-13-7-3-8-14-20)15-18-25-21(24)23-16-9-4-10-17-23/h2-3,5-8,11-14H,4,9-10,15-18H2,1H3.
What are the key properties of 3,3-diphenylbutyl piperidine-1-carbodithioate?
3,3-diphenylbutyl piperidine-1-carbodithioate has a molecular weight of 369.60 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diphenylbutyl piperidine-1-carbodithioate is sourced from PubChem (CID 91216742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).