3-diethoxyphosphinothioyloxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C17H21O5PS — CID 11307

IUPAC3-diethoxyphosphinothioyloxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCCOP(=S)(OCC)Oc1ccc2c3c(c(=O)oc2c1)CCCC3
InChIInChI=1S/C17H21O5PS/c1-3-19-23(24,20-4-2)22-12-9-10-14-13-7-5-6-8-15(13)17(18)21-16(14)11-12/h9-11H,3-8H2,1-2H3
InChIKeyNSMRHYDOKZAMKJ-UHFFFAOYSA-N
MW368.39 g/mol
LogP4.35
Rot. Bonds6

About 3-diethoxyphosphinothioyloxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

3-diethoxyphosphinothioyloxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 11307) has the molecular formula C17H21O5PS and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-diethoxyphosphinothioyloxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-diethoxyphosphinothioyloxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID11307
Molecular FormulaC17H21O5PS
Molecular Weight368.39 g/mol
Exact Mass368.08
IUPAC Name3-diethoxyphosphinothioyloxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCCOP(=S)(OCC)Oc1ccc2c3c(c(=O)oc2c1)CCCC3
InChIInChI=1S/C17H21O5PS/c1-3-19-23(24,20-4-2)22-12-9-10-14-13-7-5-6-8-15(13)17(18)21-16(14)11-12/h9-11H,3-8H2,1-2H3
InChIKeyNSMRHYDOKZAMKJ-UHFFFAOYSA-N
XLogP4.35
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.35
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

3-[hydroxy-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]phosphinothioyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 122188146
(9-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),3,5-tetraen-5-yl) propane-1-sulfonate
CID 73213114
O-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)] N,N-dimethylcarbamothioate
CID 15714359
ethyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055070
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate
CID 764192
ethyl 2-(7-diethoxyphosphinothioyloxy-4-methyl-2-oxochromen-3-yl)propanoate
CID 134111690
2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid
CID 23856862
methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055069
ethyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate
CID 4187099
3-[(4-bromophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2891561
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) cyclopentanecarboxylate
CID 18266819
3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 4914813

Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphinothioyloxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 3-diethoxyphosphinothioyloxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 11307) is 3-diethoxyphosphinothioyloxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 3-diethoxyphosphinothioyloxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 3-diethoxyphosphinothioyloxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is CCOP(=S)(OCC)Oc1ccc2c3c(c(=O)oc2c1)CCCC3.
What is the InChIKey of 3-diethoxyphosphinothioyloxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is NSMRHYDOKZAMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21O5PS/c1-3-19-23(24,20-4-2)22-12-9-10-14-13-7-5-6-8-15(13)17(18)21-16(14)11-12/h9-11H,3-8H2,1-2H3.
What are the key properties of 3-diethoxyphosphinothioyloxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
3-diethoxyphosphinothioyloxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 368.39 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphinothioyloxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 11307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).