7-hydroxysulfanyloxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-2-one

C21H19F3O3S2 — CID 146221015

IUPAC7-hydroxysulfanyloxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-2-one
SMILESCCCCCc1ccc(-c2cc3ccc(OSO)cc3sc2=O)c(C(F)(F)F)c1
InChIInChI=1S/C21H19F3O3S2/c1-2-3-4-5-13-6-9-16(18(10-13)21(22,23)24)17-11-14-7-8-15(27-29-26)12-19(14)28-20(17)25/h6-12,26H,2-5H2,1H3
InChIKeyQUWDYVCNLMBRPH-UHFFFAOYSA-N
MW440.51 g/mol
LogP7.18
Rot. Bonds7

About 7-hydroxysulfanyloxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-2-one

7-hydroxysulfanyloxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-2-one (PubChem CID 146221015) has the molecular formula C21H19F3O3S2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 7-hydroxysulfanyloxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-2-one.

Molecular Properties

Compound Name7-hydroxysulfanyloxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-2-one
PubChem CID146221015
Molecular FormulaC21H19F3O3S2
Molecular Weight440.51 g/mol
Exact Mass440.07
IUPAC Name7-hydroxysulfanyloxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-2-one
SMILESCCCCCc1ccc(-c2cc3ccc(OSO)cc3sc2=O)c(C(F)(F)F)c1
InChIInChI=1S/C21H19F3O3S2/c1-2-3-4-5-13-6-9-16(18(10-13)21(22,23)24)17-11-14-7-8-15(27-29-26)12-19(14)28-20(17)25/h6-12,26H,2-5H2,1H3
InChIKeyQUWDYVCNLMBRPH-UHFFFAOYSA-N
XLogP7.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

11-[3-[4-pentyl-2-(trifluoromethyl)phenyl]-2-sulfanylidenethiochromen-7-yl]oxyundecyl prop-2-enoate
CID 162487865
[4,4-difluoro-7-[3-(2-methyl-4-pentylphenyl)-2-oxothiochromen-7-yl]oxyheptyl] prop-2-enoate
CID 161332132
7-methoxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
CID 166685930
[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxymethyl]propyl] prop-2-enoate
CID 146391058
[2,3-dimethyl-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxybutan-2-yl] prop-2-enoate
CID 145263260
7-[(E)-ethylidene(trifluoromethyl)-λ4-sulfanyl]oxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
CID 162619301
1-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]-7-sulfanylchromen-8-yl]ethylboronic acid
CID 162608823
[4,4,4-trifluoro-2-methyl-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]butyl] 3,3-dimethylbutanoate
CID 155262382
[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyoctyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155262656
[3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-hexyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanyloctyl] prop-2-enoate
CID 170022747
[3-[[1,1-difluoro-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 155262587
[4,4,4-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]butyl] 2-tert-butyl-3,3-dimethylbutanoate
CID 155262515

Frequently Asked Questions

What is the IUPAC name of 7-hydroxysulfanyloxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-2-one?
The IUPAC name of 7-hydroxysulfanyloxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-2-one (CID 146221015) is 7-hydroxysulfanyloxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-2-one.
What is the SMILES notation for 7-hydroxysulfanyloxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-2-one?
The canonical SMILES for 7-hydroxysulfanyloxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-2-one is CCCCCc1ccc(-c2cc3ccc(OSO)cc3sc2=O)c(C(F)(F)F)c1.
What is the InChIKey of 7-hydroxysulfanyloxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-2-one?
The InChIKey is QUWDYVCNLMBRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3O3S2/c1-2-3-4-5-13-6-9-16(18(10-13)21(22,23)24)17-11-14-7-8-15(27-29-26)12-19(14)28-20(17)25/h6-12,26H,2-5H2,1H3.
What are the key properties of 7-hydroxysulfanyloxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-2-one?
7-hydroxysulfanyloxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-2-one has a molecular weight of 440.51 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxysulfanyloxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-2-one is sourced from PubChem (CID 146221015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).