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

C19H17NO2S2 — CID 4857403

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl pyrrolidine-1-carbodithioate
SMILESO=c1cc(CSC(=S)N2CCCC2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C19H17NO2S2/c21-17-11-14(12-24-19(23)20-9-3-4-10-20)18-15-6-2-1-5-13(15)7-8-16(18)22-17/h1-2,5-8,11H,3-4,9-10,12H2
InChIKeyUUQYRINRZMDWNE-UHFFFAOYSA-N
MW355.48 g/mol
LogP4.56
Rot. Bonds2

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

(3-oxobenzo[f]chromen-1-yl)methyl pyrrolidine-1-carbodithioate (PubChem CID 4857403) has the molecular formula C19H17NO2S2 and a molecular weight of 355.48 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl pyrrolidine-1-carbodithioate
PubChem CID4857403
Molecular FormulaC19H17NO2S2
Molecular Weight355.48 g/mol
Exact Mass355.07
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl pyrrolidine-1-carbodithioate
SMILESO=c1cc(CSC(=S)N2CCCC2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C19H17NO2S2/c21-17-11-14(12-24-19(23)20-9-3-4-10-20)18-15-6-2-1-5-13(15)7-8-16(18)22-17/h1-2,5-8,11H,3-4,9-10,12H2
InChIKeyUUQYRINRZMDWNE-UHFFFAOYSA-N
XLogP4.56
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.56
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 pyrrolidine-1-carbodithioate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl pyrrolidine-1-carbodithioate (CID 4857403) is (3-oxobenzo[f]chromen-1-yl)methyl pyrrolidine-1-carbodithioate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl pyrrolidine-1-carbodithioate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl pyrrolidine-1-carbodithioate is O=c1cc(CSC(=S)N2CCCC2)c2c(ccc3ccccc32)o1.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl pyrrolidine-1-carbodithioate?
The InChIKey is UUQYRINRZMDWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2S2/c21-17-11-14(12-24-19(23)20-9-3-4-10-20)18-15-6-2-1-5-13(15)7-8-16(18)22-17/h1-2,5-8,11H,3-4,9-10,12H2.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl pyrrolidine-1-carbodithioate?
(3-oxobenzo[f]chromen-1-yl)methyl pyrrolidine-1-carbodithioate has a molecular weight of 355.48 g/mol, XLogP of 4.56, 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 pyrrolidine-1-carbodithioate is sourced from PubChem (CID 4857403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).