O-ethyl (2,5,7-trifluoro-9-oxofluoren-4-yl)sulfanylmethanethioate

C16H9F3O2S2 — CID 15037285

IUPACO-ethyl (2,5,7-trifluoro-9-oxofluoren-4-yl)sulfanylmethanethioate
SMILESCCOC(=S)Sc1cc(F)cc2c1-c1c(F)cc(F)cc1C2=O
InChIInChI=1S/C16H9F3O2S2/c1-2-21-16(22)23-12-6-8(18)4-10-14(12)13-9(15(10)20)3-7(17)5-11(13)19/h3-6H,2H2,1H3
InChIKeyQQPJLQDCMBKLMB-UHFFFAOYSA-N
MW354.37 g/mol
LogP4.73
Rot. Bonds2

About O-ethyl (2,5,7-trifluoro-9-oxofluoren-4-yl)sulfanylmethanethioate

O-ethyl (2,5,7-trifluoro-9-oxofluoren-4-yl)sulfanylmethanethioate (PubChem CID 15037285) has the molecular formula C16H9F3O2S2 and a molecular weight of 354.37 g/mol. Its IUPAC name is O-ethyl (2,5,7-trifluoro-9-oxofluoren-4-yl)sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl (2,5,7-trifluoro-9-oxofluoren-4-yl)sulfanylmethanethioate
PubChem CID15037285
Molecular FormulaC16H9F3O2S2
Molecular Weight354.37 g/mol
Exact Mass354.00
IUPAC NameO-ethyl (2,5,7-trifluoro-9-oxofluoren-4-yl)sulfanylmethanethioate
SMILESCCOC(=S)Sc1cc(F)cc2c1-c1c(F)cc(F)cc1C2=O
InChIInChI=1S/C16H9F3O2S2/c1-2-21-16(22)23-12-6-8(18)4-10-14(12)13-9(15(10)20)3-7(17)5-11(13)19/h3-6H,2H2,1H3
InChIKeyQQPJLQDCMBKLMB-UHFFFAOYSA-N
XLogP4.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-ethoxycarbothioylsulfanyl-4-methylbenzoate
CID 58316390
O-ethyl [3-(aminomethyl)-4-fluorophenyl]sulfanylmethanethioate
CID 174536699
diethyl 2-acetamido-2-[5-(2,4-difluorophenyl)-2-ethoxycarbothioylsulfanyl-5-oxopentyl]propanedioate
CID 11813470
O-ethyl [5-(2,4-difluorophenyl)-5-oxo-1-trimethylsilylpentan-2-yl]sulfanylmethanethioate
CID 15863567
ethyl 3-(2-amino-3,5-difluorophenyl)-2,3-dihydroxypropanoate
CID 171866176
ethyl 2-chloro-3-(2,4,6-trifluorophenyl)propanoate
CID 83197240
2,4,7-trifluoro-5-methylfluorene-9-thione
CID 19874672
ethyl 2-(3,5-difluoro-2-hydroxyphenyl)-2-hydroxyacetate
CID 117335730
1-(3,5-difluoro-2-methylphenyl)sulfanyl-3,5-difluoro-2-methylbenzene
CID 66729776
O-ethyl [2-(2,4-difluoro-5-methylphenyl)-2-oxoethyl]sulfanylmethanethioate
CID 102507259
ethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trifluorophenyl)propanoate
CID 171241412
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyl-2,4,6-trifluorobenzamide
CID 65098968

Frequently Asked Questions

What is the IUPAC name of O-ethyl (2,5,7-trifluoro-9-oxofluoren-4-yl)sulfanylmethanethioate?
The IUPAC name of O-ethyl (2,5,7-trifluoro-9-oxofluoren-4-yl)sulfanylmethanethioate (CID 15037285) is O-ethyl (2,5,7-trifluoro-9-oxofluoren-4-yl)sulfanylmethanethioate.
What is the SMILES notation for O-ethyl (2,5,7-trifluoro-9-oxofluoren-4-yl)sulfanylmethanethioate?
The canonical SMILES for O-ethyl (2,5,7-trifluoro-9-oxofluoren-4-yl)sulfanylmethanethioate is CCOC(=S)Sc1cc(F)cc2c1-c1c(F)cc(F)cc1C2=O.
What is the InChIKey of O-ethyl (2,5,7-trifluoro-9-oxofluoren-4-yl)sulfanylmethanethioate?
The InChIKey is QQPJLQDCMBKLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3O2S2/c1-2-21-16(22)23-12-6-8(18)4-10-14(12)13-9(15(10)20)3-7(17)5-11(13)19/h3-6H,2H2,1H3.
What are the key properties of O-ethyl (2,5,7-trifluoro-9-oxofluoren-4-yl)sulfanylmethanethioate?
O-ethyl (2,5,7-trifluoro-9-oxofluoren-4-yl)sulfanylmethanethioate has a molecular weight of 354.37 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl (2,5,7-trifluoro-9-oxofluoren-4-yl)sulfanylmethanethioate is sourced from PubChem (CID 15037285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).