6-fluoro-7-(3-methoxypropoxy)-1,1-dioxo-2-propan-2-yl-2,3-dihydrothiochromen-4-one

C16H21FO5S — CID 155339799

IUPAC6-fluoro-7-(3-methoxypropoxy)-1,1-dioxo-2-propan-2-yl-2,3-dihydrothiochromen-4-one
SMILESCOCCCOc1cc2c(cc1F)C(=O)CC(C(C)C)S2(=O)=O
InChIInChI=1S/C16H21FO5S/c1-10(2)15-8-13(18)11-7-12(17)14(22-6-4-5-21-3)9-16(11)23(15,19)20/h7,9-10,15H,4-6,8H2,1-3H3
InChIKeyUJLWNEDQFILSBJ-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.63
Rot. Bonds6

About 6-fluoro-7-(3-methoxypropoxy)-1,1-dioxo-2-propan-2-yl-2,3-dihydrothiochromen-4-one

6-fluoro-7-(3-methoxypropoxy)-1,1-dioxo-2-propan-2-yl-2,3-dihydrothiochromen-4-one (PubChem CID 155339799) has the molecular formula C16H21FO5S and a molecular weight of 344.40 g/mol. Its IUPAC name is 6-fluoro-7-(3-methoxypropoxy)-1,1-dioxo-2-propan-2-yl-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name6-fluoro-7-(3-methoxypropoxy)-1,1-dioxo-2-propan-2-yl-2,3-dihydrothiochromen-4-one
PubChem CID155339799
Molecular FormulaC16H21FO5S
Molecular Weight344.40 g/mol
Exact Mass344.11
IUPAC Name6-fluoro-7-(3-methoxypropoxy)-1,1-dioxo-2-propan-2-yl-2,3-dihydrothiochromen-4-one
SMILESCOCCCOc1cc2c(cc1F)C(=O)CC(C(C)C)S2(=O)=O
InChIInChI=1S/C16H21FO5S/c1-10(2)15-8-13(18)11-7-12(17)14(22-6-4-5-21-3)9-16(11)23(15,19)20/h7,9-10,15H,4-6,8H2,1-3H3
InChIKeyUJLWNEDQFILSBJ-UHFFFAOYSA-N
XLogP2.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 118251877
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CID 144588462
4-fluoro-3-(3-methoxypropoxy)benzenethiol
CID 155339686
(1R)-1-[3-fluoro-4-(4-methoxybutoxy)phenyl]ethanol
CID 104648044
(2S)-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine
CID 125466344
6-(3-methoxypropoxy)-7-methyl-3-propan-2-yl-3,4-dihydroisoquinoline
CID 123339931
(3S)-5-[(2S,4S)-4-[[4-fluoro-3-(3-methoxypropoxy)phenyl]-hydroxymethyl]-5-methylhexan-2-yl]-3-propan-2-yloxolan-2-one
CID 143053799
N-[[3-fluoro-4-(3-methoxypropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107688715
1-[3-fluoro-4-(3-methoxypropoxy)phenyl]pyrrolidine
CID 168514292
5-tert-butyl-1-cyclopropyl-9-fluoro-8-(3-methoxypropoxy)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
CID 155353018
1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-9-(methylcarbamoyl)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
CID 155339589
9-chloro-1-cyclobutyl-8-(3-methoxypropoxy)-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
CID 155339846

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-(3-methoxypropoxy)-1,1-dioxo-2-propan-2-yl-2,3-dihydrothiochromen-4-one?
The IUPAC name of 6-fluoro-7-(3-methoxypropoxy)-1,1-dioxo-2-propan-2-yl-2,3-dihydrothiochromen-4-one (CID 155339799) is 6-fluoro-7-(3-methoxypropoxy)-1,1-dioxo-2-propan-2-yl-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for 6-fluoro-7-(3-methoxypropoxy)-1,1-dioxo-2-propan-2-yl-2,3-dihydrothiochromen-4-one?
The canonical SMILES for 6-fluoro-7-(3-methoxypropoxy)-1,1-dioxo-2-propan-2-yl-2,3-dihydrothiochromen-4-one is COCCCOc1cc2c(cc1F)C(=O)CC(C(C)C)S2(=O)=O.
What is the InChIKey of 6-fluoro-7-(3-methoxypropoxy)-1,1-dioxo-2-propan-2-yl-2,3-dihydrothiochromen-4-one?
The InChIKey is UJLWNEDQFILSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO5S/c1-10(2)15-8-13(18)11-7-12(17)14(22-6-4-5-21-3)9-16(11)23(15,19)20/h7,9-10,15H,4-6,8H2,1-3H3.
What are the key properties of 6-fluoro-7-(3-methoxypropoxy)-1,1-dioxo-2-propan-2-yl-2,3-dihydrothiochromen-4-one?
6-fluoro-7-(3-methoxypropoxy)-1,1-dioxo-2-propan-2-yl-2,3-dihydrothiochromen-4-one has a molecular weight of 344.40 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-(3-methoxypropoxy)-1,1-dioxo-2-propan-2-yl-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 155339799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).