(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl pyrrolidine-1-carbodithioate

C17H19NO3S2 — CID 7606919

IUPAC(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl pyrrolidine-1-carbodithioate
SMILESCCc1cc2c(CSC(=S)N3CCCC3)cc(=O)oc2cc1O
InChIInChI=1S/C17H19NO3S2/c1-2-11-7-13-12(8-16(20)21-15(13)9-14(11)19)10-23-17(22)18-5-3-4-6-18/h7-9,19H,2-6,10H2,1H3
InChIKeyXFYLMLJOFUYHSD-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.67
Rot. Bonds3

About (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl pyrrolidine-1-carbodithioate

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl pyrrolidine-1-carbodithioate (PubChem CID 7606919) has the molecular formula C17H19NO3S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl pyrrolidine-1-carbodithioate
PubChem CID7606919
Molecular FormulaC17H19NO3S2
Molecular Weight349.48 g/mol
Exact Mass349.08
IUPAC Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl pyrrolidine-1-carbodithioate
SMILESCCc1cc2c(CSC(=S)N3CCCC3)cc(=O)oc2cc1O
InChIInChI=1S/C17H19NO3S2/c1-2-11-7-13-12(8-16(20)21-15(13)9-14(11)19)10-23-17(22)18-5-3-4-6-18/h7-9,19H,2-6,10H2,1H3
InChIKeyXFYLMLJOFUYHSD-UHFFFAOYSA-N
XLogP3.67
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl pyrrolidine-1-carbodithioate?
The IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl pyrrolidine-1-carbodithioate (CID 7606919) is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl pyrrolidine-1-carbodithioate.
What is the SMILES notation for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl pyrrolidine-1-carbodithioate?
The canonical SMILES for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl pyrrolidine-1-carbodithioate is CCc1cc2c(CSC(=S)N3CCCC3)cc(=O)oc2cc1O.
What is the InChIKey of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl pyrrolidine-1-carbodithioate?
The InChIKey is XFYLMLJOFUYHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S2/c1-2-11-7-13-12(8-16(20)21-15(13)9-14(11)19)10-23-17(22)18-5-3-4-6-18/h7-9,19H,2-6,10H2,1H3.
What are the key properties of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl pyrrolidine-1-carbodithioate?
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl pyrrolidine-1-carbodithioate has a molecular weight of 349.48 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl pyrrolidine-1-carbodithioate is sourced from PubChem (CID 7606919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).