S-[2-[2-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylethylsulfonyl]ethyl] 2-methylprop-2-enethioate

C18H19FO5S3 — CID 171421253

IUPACS-[2-[2-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylethylsulfonyl]ethyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCCS(=O)(=O)CCSc1ccc2oc(=O)c(F)c(C)c2c1
InChIInChI=1S/C18H19FO5S3/c1-11(2)18(21)26-7-9-27(22,23)8-6-25-13-4-5-15-14(10-13)12(3)16(19)17(20)24-15/h4-5,10H,1,6-9H2,2-3H3
InChIKeyRNMWPDWRBAIQCD-UHFFFAOYSA-N
MW430.54 g/mol
LogP3.58
Rot. Bonds8

About S-[2-[2-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylethylsulfonyl]ethyl] 2-methylprop-2-enethioate

S-[2-[2-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylethylsulfonyl]ethyl] 2-methylprop-2-enethioate (PubChem CID 171421253) has the molecular formula C18H19FO5S3 and a molecular weight of 430.54 g/mol. Its IUPAC name is S-[2-[2-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylethylsulfonyl]ethyl] 2-methylprop-2-enethioate.

Molecular Properties

Compound NameS-[2-[2-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylethylsulfonyl]ethyl] 2-methylprop-2-enethioate
PubChem CID171421253
Molecular FormulaC18H19FO5S3
Molecular Weight430.54 g/mol
Exact Mass430.04
IUPAC NameS-[2-[2-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylethylsulfonyl]ethyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCCS(=O)(=O)CCSc1ccc2oc(=O)c(F)c(C)c2c1
InChIInChI=1S/C18H19FO5S3/c1-11(2)18(21)26-7-9-27(22,23)8-6-25-13-4-5-15-14(10-13)12(3)16(19)17(20)24-15/h4-5,10H,1,6-9H2,2-3H3
InChIKeyRNMWPDWRBAIQCD-UHFFFAOYSA-N
XLogP3.58
TPSA81.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[2-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylethylsulfonyl]ethyl] 2-methylprop-2-enethioate?
The IUPAC name of S-[2-[2-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylethylsulfonyl]ethyl] 2-methylprop-2-enethioate (CID 171421253) is S-[2-[2-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylethylsulfonyl]ethyl] 2-methylprop-2-enethioate.
What is the SMILES notation for S-[2-[2-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylethylsulfonyl]ethyl] 2-methylprop-2-enethioate?
The canonical SMILES for S-[2-[2-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylethylsulfonyl]ethyl] 2-methylprop-2-enethioate is C=C(C)C(=O)SCCS(=O)(=O)CCSc1ccc2oc(=O)c(F)c(C)c2c1.
What is the InChIKey of S-[2-[2-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylethylsulfonyl]ethyl] 2-methylprop-2-enethioate?
The InChIKey is RNMWPDWRBAIQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO5S3/c1-11(2)18(21)26-7-9-27(22,23)8-6-25-13-4-5-15-14(10-13)12(3)16(19)17(20)24-15/h4-5,10H,1,6-9H2,2-3H3.
What are the key properties of S-[2-[2-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylethylsulfonyl]ethyl] 2-methylprop-2-enethioate?
S-[2-[2-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylethylsulfonyl]ethyl] 2-methylprop-2-enethioate has a molecular weight of 430.54 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylethylsulfonyl]ethyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 171421253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).