(6-methyl-2-oxochromen-4-yl)methyl morpholine-4-carbodithioate

C16H17NO3S2 — CID 165111935

IUPAC(6-methyl-2-oxochromen-4-yl)methyl morpholine-4-carbodithioate
SMILESCc1ccc2oc(=O)cc(CSC(=S)N3CCOCC3)c2c1
InChIInChI=1S/C16H17NO3S2/c1-11-2-3-14-13(8-11)12(9-15(18)20-14)10-22-16(21)17-4-6-19-7-5-17/h2-3,8-9H,4-7,10H2,1H3
InChIKeyUJQXBCIVXMIAAO-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.95
Rot. Bonds2

About (6-methyl-2-oxochromen-4-yl)methyl morpholine-4-carbodithioate

(6-methyl-2-oxochromen-4-yl)methyl morpholine-4-carbodithioate (PubChem CID 165111935) has the molecular formula C16H17NO3S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (6-methyl-2-oxochromen-4-yl)methyl morpholine-4-carbodithioate.

Molecular Properties

Compound Name(6-methyl-2-oxochromen-4-yl)methyl morpholine-4-carbodithioate
PubChem CID165111935
Molecular FormulaC16H17NO3S2
Molecular Weight335.45 g/mol
Exact Mass335.06
IUPAC Name(6-methyl-2-oxochromen-4-yl)methyl morpholine-4-carbodithioate
SMILESCc1ccc2oc(=O)cc(CSC(=S)N3CCOCC3)c2c1
InChIInChI=1S/C16H17NO3S2/c1-11-2-3-14-13(8-11)12(9-15(18)20-14)10-22-16(21)17-4-6-19-7-5-17/h2-3,8-9H,4-7,10H2,1H3
InChIKeyUJQXBCIVXMIAAO-UHFFFAOYSA-N
XLogP2.95
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.95
H-Bond Donors ≤ 50
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-methyl-2-oxochromen-4-yl)methyl morpholine-4-carbodithioate?
The IUPAC name of (6-methyl-2-oxochromen-4-yl)methyl morpholine-4-carbodithioate (CID 165111935) is (6-methyl-2-oxochromen-4-yl)methyl morpholine-4-carbodithioate.
What is the SMILES notation for (6-methyl-2-oxochromen-4-yl)methyl morpholine-4-carbodithioate?
The canonical SMILES for (6-methyl-2-oxochromen-4-yl)methyl morpholine-4-carbodithioate is Cc1ccc2oc(=O)cc(CSC(=S)N3CCOCC3)c2c1.
What is the InChIKey of (6-methyl-2-oxochromen-4-yl)methyl morpholine-4-carbodithioate?
The InChIKey is UJQXBCIVXMIAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S2/c1-11-2-3-14-13(8-11)12(9-15(18)20-14)10-22-16(21)17-4-6-19-7-5-17/h2-3,8-9H,4-7,10H2,1H3.
What are the key properties of (6-methyl-2-oxochromen-4-yl)methyl morpholine-4-carbodithioate?
(6-methyl-2-oxochromen-4-yl)methyl morpholine-4-carbodithioate has a molecular weight of 335.45 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-2-oxochromen-4-yl)methyl morpholine-4-carbodithioate is sourced from PubChem (CID 165111935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).