sodium 2-oxo-3-(3-oxo-1-phenylpentyl)thiochromen-4-olate

C20H17NaO3S — CID 23675463

IUPACsodium 2-oxo-3-(3-oxo-1-phenylpentyl)thiochromen-4-olate
SMILESCCC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2sc1=O.[Na+]
InChIInChI=1S/C20H18O3S.Na/c1-2-14(21)12-16(13-8-4-3-5-9-13)18-19(22)15-10-6-7-11-17(15)24-20(18)23;/h3-11,16,22H,2,12H2,1H3;/q;+1/p-1
InChIKeyGBNIQWPKIUIMDZ-UHFFFAOYSA-M
MW360.41 g/mol
LogP0.84
Rot. Bonds5

About sodium 2-oxo-3-(3-oxo-1-phenylpentyl)thiochromen-4-olate

sodium 2-oxo-3-(3-oxo-1-phenylpentyl)thiochromen-4-olate (PubChem CID 23675463) has the molecular formula C20H17NaO3S and a molecular weight of 360.41 g/mol. Its IUPAC name is sodium 2-oxo-3-(3-oxo-1-phenylpentyl)thiochromen-4-olate.

Molecular Properties

Compound Namesodium 2-oxo-3-(3-oxo-1-phenylpentyl)thiochromen-4-olate
PubChem CID23675463
Molecular FormulaC20H17NaO3S
Molecular Weight360.41 g/mol
Exact Mass360.08
IUPAC Namesodium 2-oxo-3-(3-oxo-1-phenylpentyl)thiochromen-4-olate
SMILESCCC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2sc1=O.[Na+]
InChIInChI=1S/C20H18O3S.Na/c1-2-14(21)12-16(13-8-4-3-5-9-13)18-19(22)15-10-6-7-11-17(15)24-20(18)23;/h3-11,16,22H,2,12H2,1H3;/q;+1/p-1
InChIKeyGBNIQWPKIUIMDZ-UHFFFAOYSA-M
XLogP0.84
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 118708875
2-(2-Ethylphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 118708877
3-Hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-phenylcyclohex-2-en-1-one
CID 118708878
(E)-4-(4-fluorophenyl)-4-hydroxy-3-(9H-thioxanthen-9-yl)but-3-en-2-one
CID 1581663
4-(4-fluorophenyl)-4-hydroxy-3-(9H-thioxanthen-9-yl)but-3-en-2-one
CID 3688842
4-Oxo-3-(3-oxo-1-phenylpentyl)thiochromen-2-olate
CID 20846953
9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-thioxanthen-1-one
CID 9951936
Sodium 7-methyl-9-oxo-5-propan-2-ylthioxanthene-2-carboxylate
CID 23673903
2-[(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl]-2,9-dihydrothioxanthen-1-one
CID 139989619
9,9-dimethoxy-2-propan-2-yl-2H-thioxanthen-1-one
CID 141306676
Sodium 2-(4-propan-2-ylphenyl)sulfanylbenzoate
CID 175207065
3-(10,10-dioxo-9H-thioxanthen-9-yl)-4-hydroxy-4-phenylbut-3-en-2-one
CID 7325054

Frequently Asked Questions

What is the IUPAC name of sodium 2-oxo-3-(3-oxo-1-phenylpentyl)thiochromen-4-olate?
The IUPAC name of sodium 2-oxo-3-(3-oxo-1-phenylpentyl)thiochromen-4-olate (CID 23675463) is sodium 2-oxo-3-(3-oxo-1-phenylpentyl)thiochromen-4-olate.
What is the SMILES notation for sodium 2-oxo-3-(3-oxo-1-phenylpentyl)thiochromen-4-olate?
The canonical SMILES for sodium 2-oxo-3-(3-oxo-1-phenylpentyl)thiochromen-4-olate is CCC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2sc1=O.[Na+].
What is the InChIKey of sodium 2-oxo-3-(3-oxo-1-phenylpentyl)thiochromen-4-olate?
The InChIKey is GBNIQWPKIUIMDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H18O3S.Na/c1-2-14(21)12-16(13-8-4-3-5-9-13)18-19(22)15-10-6-7-11-17(15)24-20(18)23;/h3-11,16,22H,2,12H2,1H3;/q;+1/p-1.
What are the key properties of sodium 2-oxo-3-(3-oxo-1-phenylpentyl)thiochromen-4-olate?
sodium 2-oxo-3-(3-oxo-1-phenylpentyl)thiochromen-4-olate has a molecular weight of 360.41 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-oxo-3-(3-oxo-1-phenylpentyl)thiochromen-4-olate is sourced from PubChem (CID 23675463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).