7-diethoxyphosphinothioyloxy-6-ethyl-4-methylchromen-2-one

C16H21O5PS — CID 10618237

IUPAC7-diethoxyphosphinothioyloxy-6-ethyl-4-methylchromen-2-one
SMILESCCOP(=S)(OCC)Oc1cc2oc(=O)cc(C)c2cc1CC
InChIInChI=1S/C16H21O5PS/c1-5-12-9-13-11(4)8-16(17)20-15(13)10-14(12)21-22(23,18-6-2)19-7-3/h8-10H,5-7H2,1-4H3
InChIKeySBSMBZTUPRUXLK-UHFFFAOYSA-N
MW356.38 g/mol
LogP4.34
Rot. Bonds7

About 7-diethoxyphosphinothioyloxy-6-ethyl-4-methylchromen-2-one

7-diethoxyphosphinothioyloxy-6-ethyl-4-methylchromen-2-one (PubChem CID 10618237) has the molecular formula C16H21O5PS and a molecular weight of 356.38 g/mol. Its IUPAC name is 7-diethoxyphosphinothioyloxy-6-ethyl-4-methylchromen-2-one.

Molecular Properties

Compound Name7-diethoxyphosphinothioyloxy-6-ethyl-4-methylchromen-2-one
PubChem CID10618237
Molecular FormulaC16H21O5PS
Molecular Weight356.38 g/mol
Exact Mass356.08
IUPAC Name7-diethoxyphosphinothioyloxy-6-ethyl-4-methylchromen-2-one
SMILESCCOP(=S)(OCC)Oc1cc2oc(=O)cc(C)c2cc1CC
InChIInChI=1S/C16H21O5PS/c1-5-12-9-13-11(4)8-16(17)20-15(13)10-14(12)21-22(23,18-6-2)19-7-3/h8-10H,5-7H2,1-4H3
InChIKeySBSMBZTUPRUXLK-UHFFFAOYSA-N
XLogP4.34
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-(ethoxymethoxy)-6-ethyl-4-methylchromen-2-one
CID 11777481
6-ethyl-4-methyl-7-pentoxychromen-2-one
CID 86046228
2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 794317
7-[ethoxy(hydroxy)phosphinothioyl]oxy-4-methylchromen-2-one
CID 89157265
(6-ethyl-4-methyl-2-oxochromen-7-yl) 5-chlorothiophene-2-sulfonate
CID 8823386
(4-methyl-2-oxo-6-sulfooxychromen-7-yl) hydrogen sulfate
CID 13963
4-methyl-6,7-dipropoxychromen-2-one
CID 4914961
(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-amino-3-phenylpropanoate
CID 21180115
(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(3,4-dimethoxyphenyl)acetate
CID 55380662
diethyl (4-methyl-2-oxochromen-7-yl) phosphate
CID 13477
(6-ethyl-4-methyl-2-oxochromen-7-yl) 2,5-dimethoxybenzenesulfonate
CID 8823391
(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(2-phenoxyethoxy)acetate
CID 55757164

Frequently Asked Questions

What is the IUPAC name of 7-diethoxyphosphinothioyloxy-6-ethyl-4-methylchromen-2-one?
The IUPAC name of 7-diethoxyphosphinothioyloxy-6-ethyl-4-methylchromen-2-one (CID 10618237) is 7-diethoxyphosphinothioyloxy-6-ethyl-4-methylchromen-2-one.
What is the SMILES notation for 7-diethoxyphosphinothioyloxy-6-ethyl-4-methylchromen-2-one?
The canonical SMILES for 7-diethoxyphosphinothioyloxy-6-ethyl-4-methylchromen-2-one is CCOP(=S)(OCC)Oc1cc2oc(=O)cc(C)c2cc1CC.
What is the InChIKey of 7-diethoxyphosphinothioyloxy-6-ethyl-4-methylchromen-2-one?
The InChIKey is SBSMBZTUPRUXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21O5PS/c1-5-12-9-13-11(4)8-16(17)20-15(13)10-14(12)21-22(23,18-6-2)19-7-3/h8-10H,5-7H2,1-4H3.
What are the key properties of 7-diethoxyphosphinothioyloxy-6-ethyl-4-methylchromen-2-one?
7-diethoxyphosphinothioyloxy-6-ethyl-4-methylchromen-2-one has a molecular weight of 356.38 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-diethoxyphosphinothioyloxy-6-ethyl-4-methylchromen-2-one is sourced from PubChem (CID 10618237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).