8-oxotetradecan-7-yl piperidine-1-carbodithioate

C20H37NOS2 — CID 71445955

IUPAC8-oxotetradecan-7-yl piperidine-1-carbodithioate
SMILESCCCCCCC(=O)C(CCCCCC)SC(=S)N1CCCCC1
InChIInChI=1S/C20H37NOS2/c1-3-5-7-10-14-18(22)19(15-11-8-6-4-2)24-20(23)21-16-12-9-13-17-21/h19H,3-17H2,1-2H3
InChIKeyDREKPBSGUSIROX-UHFFFAOYSA-N
MW371.66 g/mol
LogP6.37
Rot. Bonds12

About 8-oxotetradecan-7-yl piperidine-1-carbodithioate

8-oxotetradecan-7-yl piperidine-1-carbodithioate (PubChem CID 71445955) has the molecular formula C20H37NOS2 and a molecular weight of 371.66 g/mol. Its IUPAC name is 8-oxotetradecan-7-yl piperidine-1-carbodithioate.

Molecular Properties

Compound Name8-oxotetradecan-7-yl piperidine-1-carbodithioate
PubChem CID71445955
Molecular FormulaC20H37NOS2
Molecular Weight371.66 g/mol
Exact Mass371.23
IUPAC Name8-oxotetradecan-7-yl piperidine-1-carbodithioate
SMILESCCCCCCC(=O)C(CCCCCC)SC(=S)N1CCCCC1
InChIInChI=1S/C20H37NOS2/c1-3-5-7-10-14-18(22)19(15-11-8-6-4-2)24-20(23)21-16-12-9-13-17-21/h19H,3-17H2,1-2H3
InChIKeyDREKPBSGUSIROX-UHFFFAOYSA-N
XLogP6.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.66
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-oxotetradecan-7-yl piperidine-1-carbodithioate?
The IUPAC name of 8-oxotetradecan-7-yl piperidine-1-carbodithioate (CID 71445955) is 8-oxotetradecan-7-yl piperidine-1-carbodithioate.
What is the SMILES notation for 8-oxotetradecan-7-yl piperidine-1-carbodithioate?
The canonical SMILES for 8-oxotetradecan-7-yl piperidine-1-carbodithioate is CCCCCCC(=O)C(CCCCCC)SC(=S)N1CCCCC1.
What is the InChIKey of 8-oxotetradecan-7-yl piperidine-1-carbodithioate?
The InChIKey is DREKPBSGUSIROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NOS2/c1-3-5-7-10-14-18(22)19(15-11-8-6-4-2)24-20(23)21-16-12-9-13-17-21/h19H,3-17H2,1-2H3.
What are the key properties of 8-oxotetradecan-7-yl piperidine-1-carbodithioate?
8-oxotetradecan-7-yl piperidine-1-carbodithioate has a molecular weight of 371.66 g/mol, XLogP of 6.37, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxotetradecan-7-yl piperidine-1-carbodithioate is sourced from PubChem (CID 71445955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).