S-[2-[2-(3-fluoro-4,6-dimethyl-2-oxothiochromen-7-yl)oxyethoxy]ethyl] prop-2-enethioate

C18H19FO4S2 — CID 164597294

IUPACS-[2-[2-(3-fluoro-4,6-dimethyl-2-oxothiochromen-7-yl)oxyethoxy]ethyl] prop-2-enethioate
SMILESC=CC(=O)SCCOCCOc1cc2sc(=O)c(F)c(C)c2cc1C
InChIInChI=1S/C18H19FO4S2/c1-4-16(20)24-8-7-22-5-6-23-14-10-15-13(9-11(14)2)12(3)17(19)18(21)25-15/h4,9-10H,1,5-8H2,2-3H3
InChIKeySLXMTJCJPXZADB-UHFFFAOYSA-N
MW382.48 g/mol
LogP3.86
Rot. Bonds8

About S-[2-[2-(3-fluoro-4,6-dimethyl-2-oxothiochromen-7-yl)oxyethoxy]ethyl] prop-2-enethioate

S-[2-[2-(3-fluoro-4,6-dimethyl-2-oxothiochromen-7-yl)oxyethoxy]ethyl] prop-2-enethioate (PubChem CID 164597294) has the molecular formula C18H19FO4S2 and a molecular weight of 382.48 g/mol. Its IUPAC name is S-[2-[2-(3-fluoro-4,6-dimethyl-2-oxothiochromen-7-yl)oxyethoxy]ethyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[2-[2-(3-fluoro-4,6-dimethyl-2-oxothiochromen-7-yl)oxyethoxy]ethyl] prop-2-enethioate
PubChem CID164597294
Molecular FormulaC18H19FO4S2
Molecular Weight382.48 g/mol
Exact Mass382.07
IUPAC NameS-[2-[2-(3-fluoro-4,6-dimethyl-2-oxothiochromen-7-yl)oxyethoxy]ethyl] prop-2-enethioate
SMILESC=CC(=O)SCCOCCOc1cc2sc(=O)c(F)c(C)c2cc1C
InChIInChI=1S/C18H19FO4S2/c1-4-16(20)24-8-7-22-5-6-23-14-10-15-13(9-11(14)2)12(3)17(19)18(21)25-15/h4,9-10H,1,5-8H2,2-3H3
InChIKeySLXMTJCJPXZADB-UHFFFAOYSA-N
XLogP3.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4,8,8-Trimethylthiopyrano[2,3-f]chromen-2-one
CID 3009438
4-methyl-8H-thiopyrano[2,3-f]chromen-2-one
CID 3009439
4-Methyl-7-[(3-methylphenyl)methylsulfanyl]chromen-2-one
CID 57379468
[(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]sulfanylthian-3-yl] acetate
CID 15714381
4-[3-[(3-Methylphenyl)methylsulfanyl]propoxy]-2-propylsulfanyl-1-(trifluoromethyl)benzene
CID 67893928
6-Trifluoromethylthiohexyl-[2,4-dimethyl-5-(2,2,2-trifluoroethylthio)phenyl]ether
CID 117899644
6-Thiocyanatohexyl-[2,4-dimethyl-5-(2,2,2-trifluoroethylthio)phenyl]ether
CID 117899724
6-Trifluoromethylthiohexyl-[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]ether
CID 117899762
1-Methyl-4-[4-methyl-5-(2,2,2-trifluoroethylsulfanyl)-2-[5-(trifluoromethylsulfanyl)pentyl]phenoxy]-2-(2,2,2-trifluoroethylsulfanyl)-5-[5-(trifluoromethylsulfanyl)pentyl]benzene
CID 117966872
2-(4'-Trifluoromethoxyphenyl)ethyl-[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl] ether
CID 117966963
2,4-Dimethyl-5-[6-(trifluoromethylsulfanyl)hexoxy]benzenethiol
CID 118316974
1-(2-Fluoroethylsulfanyl)-2,4-dimethyl-5-[6-(trifluoromethylsulfanyl)hexoxy]benzene
CID 121345363

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-(3-fluoro-4,6-dimethyl-2-oxothiochromen-7-yl)oxyethoxy]ethyl] prop-2-enethioate?
The IUPAC name of S-[2-[2-(3-fluoro-4,6-dimethyl-2-oxothiochromen-7-yl)oxyethoxy]ethyl] prop-2-enethioate (CID 164597294) is S-[2-[2-(3-fluoro-4,6-dimethyl-2-oxothiochromen-7-yl)oxyethoxy]ethyl] prop-2-enethioate.
What is the SMILES notation for S-[2-[2-(3-fluoro-4,6-dimethyl-2-oxothiochromen-7-yl)oxyethoxy]ethyl] prop-2-enethioate?
The canonical SMILES for S-[2-[2-(3-fluoro-4,6-dimethyl-2-oxothiochromen-7-yl)oxyethoxy]ethyl] prop-2-enethioate is C=CC(=O)SCCOCCOc1cc2sc(=O)c(F)c(C)c2cc1C.
What is the InChIKey of S-[2-[2-(3-fluoro-4,6-dimethyl-2-oxothiochromen-7-yl)oxyethoxy]ethyl] prop-2-enethioate?
The InChIKey is SLXMTJCJPXZADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO4S2/c1-4-16(20)24-8-7-22-5-6-23-14-10-15-13(9-11(14)2)12(3)17(19)18(21)25-15/h4,9-10H,1,5-8H2,2-3H3.
What are the key properties of S-[2-[2-(3-fluoro-4,6-dimethyl-2-oxothiochromen-7-yl)oxyethoxy]ethyl] prop-2-enethioate?
S-[2-[2-(3-fluoro-4,6-dimethyl-2-oxothiochromen-7-yl)oxyethoxy]ethyl] prop-2-enethioate has a molecular weight of 382.48 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-(3-fluoro-4,6-dimethyl-2-oxothiochromen-7-yl)oxyethoxy]ethyl] prop-2-enethioate is sourced from PubChem (CID 164597294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).