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

C18H19FO3S3 — CID 164597273

IUPACS-[2-[2-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylethylsulfanyl]ethyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCCSCCSc1ccc2oc(=O)c(F)c(C)c2c1
InChIInChI=1S/C18H19FO3S3/c1-11(2)18(21)25-9-7-23-6-8-24-13-4-5-15-14(10-13)12(3)16(19)17(20)22-15/h4-5,10H,1,6-9H2,2-3H3
InChIKeyYFEOIHSUUYFDBB-UHFFFAOYSA-N
MW398.55 g/mol
LogP4.90
Rot. Bonds8

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

S-[2-[2-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylethylsulfanyl]ethyl] 2-methylprop-2-enethioate (PubChem CID 164597273) has the molecular formula C18H19FO3S3 and a molecular weight of 398.55 g/mol. Its IUPAC name is S-[2-[2-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylethylsulfanyl]ethyl] 2-methylprop-2-enethioate.

Molecular Properties

Compound NameS-[2-[2-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylethylsulfanyl]ethyl] 2-methylprop-2-enethioate
PubChem CID164597273
Molecular FormulaC18H19FO3S3
Molecular Weight398.55 g/mol
Exact Mass398.05
IUPAC NameS-[2-[2-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylethylsulfanyl]ethyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCCSCCSc1ccc2oc(=O)c(F)c(C)c2c1
InChIInChI=1S/C18H19FO3S3/c1-11(2)18(21)25-9-7-23-6-8-24-13-4-5-15-14(10-13)12(3)16(19)17(20)22-15/h4-5,10H,1,6-9H2,2-3H3
InChIKeyYFEOIHSUUYFDBB-UHFFFAOYSA-N
XLogP4.90
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-Benzylsulfanyl-3,4-dimethylchromen-2-one
CID 11843153
Sulfimarin
CID 53316704
4-(2,4-Difluorophenyl)sulfanyl-6-fluoro-chromen-2-one
CID 3013126
6-Fluoro-4-(2-fluorophenyl)sulfanyl-chromen-2-one
CID 3013134
4-Methyl-7-[[3-(trifluoromethyl)phenyl]methylsulfanyl]chromen-2-one
CID 57379464
7-[(3-Methoxyphenyl)methylsulfanyl]-4-methylchromen-2-one
CID 57379466
4-Methyl-7-[(3-methylphenyl)methylsulfanyl]chromen-2-one
CID 57379468
4-Methyl-7-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]chromen-2-one
CID 57379470
S-butyl 2-oxochromene-3-carbothioate
CID 90645396
3-(Methylsulfanylmethyl)chromen-2-one
CID 153009750
4-Methyl-7-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]chromen-2-one
CID 172438737
3-Phenylthio-2H-chromen-2-one
CID 620321

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylethylsulfanyl]ethyl] 2-methylprop-2-enethioate?
The IUPAC name of S-[2-[2-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylethylsulfanyl]ethyl] 2-methylprop-2-enethioate (CID 164597273) is S-[2-[2-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylethylsulfanyl]ethyl] 2-methylprop-2-enethioate.
What is the SMILES notation for S-[2-[2-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylethylsulfanyl]ethyl] 2-methylprop-2-enethioate?
The canonical SMILES for S-[2-[2-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylethylsulfanyl]ethyl] 2-methylprop-2-enethioate is C=C(C)C(=O)SCCSCCSc1ccc2oc(=O)c(F)c(C)c2c1.
What is the InChIKey of S-[2-[2-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylethylsulfanyl]ethyl] 2-methylprop-2-enethioate?
The InChIKey is YFEOIHSUUYFDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO3S3/c1-11(2)18(21)25-9-7-23-6-8-24-13-4-5-15-14(10-13)12(3)16(19)17(20)22-15/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)sulfanylethylsulfanyl]ethyl] 2-methylprop-2-enethioate?
S-[2-[2-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylethylsulfanyl]ethyl] 2-methylprop-2-enethioate has a molecular weight of 398.55 g/mol, XLogP of 4.90, 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-methyl-2-oxochromen-6-yl)sulfanylethylsulfanyl]ethyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 164597273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).