(3-oxobenzo[f]chromen-1-yl)methyl piperidine-1-carbodithioate

C20H19NO2S2 — CID 139084526

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl piperidine-1-carbodithioate
SMILESO=c1cc(CSC(=S)N2CCCCC2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C20H19NO2S2/c22-18-12-15(13-25-20(24)21-10-4-1-5-11-21)19-16-7-3-2-6-14(16)8-9-17(19)23-18/h2-3,6-9,12H,1,4-5,10-11,13H2
InChIKeyKMOZKIZWZRCXHA-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.95
Rot. Bonds2

About (3-oxobenzo[f]chromen-1-yl)methyl piperidine-1-carbodithioate

(3-oxobenzo[f]chromen-1-yl)methyl piperidine-1-carbodithioate (PubChem CID 139084526) has the molecular formula C20H19NO2S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl piperidine-1-carbodithioate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl piperidine-1-carbodithioate
PubChem CID139084526
Molecular FormulaC20H19NO2S2
Molecular Weight369.51 g/mol
Exact Mass369.09
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl piperidine-1-carbodithioate
SMILESO=c1cc(CSC(=S)N2CCCCC2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C20H19NO2S2/c22-18-12-15(13-25-20(24)21-10-4-1-5-11-21)19-16-7-3-2-6-14(16)8-9-17(19)23-18/h2-3,6-9,12H,1,4-5,10-11,13H2
InChIKeyKMOZKIZWZRCXHA-UHFFFAOYSA-N
XLogP4.95
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl piperidine-1-carbodithioate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl piperidine-1-carbodithioate (CID 139084526) is (3-oxobenzo[f]chromen-1-yl)methyl piperidine-1-carbodithioate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl piperidine-1-carbodithioate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl piperidine-1-carbodithioate is O=c1cc(CSC(=S)N2CCCCC2)c2c(ccc3ccccc32)o1.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl piperidine-1-carbodithioate?
The InChIKey is KMOZKIZWZRCXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2S2/c22-18-12-15(13-25-20(24)21-10-4-1-5-11-21)19-16-7-3-2-6-14(16)8-9-17(19)23-18/h2-3,6-9,12H,1,4-5,10-11,13H2.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl piperidine-1-carbodithioate?
(3-oxobenzo[f]chromen-1-yl)methyl piperidine-1-carbodithioate has a molecular weight of 369.51 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl piperidine-1-carbodithioate is sourced from PubChem (CID 139084526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).