S-[5-(3-fluoro-4-methyl-2-oxothiochromen-7-yl)oxypentyl] 2,2,5-trimethylhexanethioate

C24H33FO3S2 — CID 164597198

IUPACS-[5-(3-fluoro-4-methyl-2-oxothiochromen-7-yl)oxypentyl] 2,2,5-trimethylhexanethioate
SMILESCc1c(F)c(=O)sc2cc(OCCCCCSC(=O)C(C)(C)CCC(C)C)ccc12
InChIInChI=1S/C24H33FO3S2/c1-16(2)11-12-24(4,5)23(27)29-14-8-6-7-13-28-18-9-10-19-17(3)21(25)22(26)30-20(19)15-18/h9-10,15-16H,6-8,11-14H2,1-5H3
InChIKeyIPWWMQDISJXUAQ-UHFFFAOYSA-N
MW452.66 g/mol
LogP6.98
Rot. Bonds11

About S-[5-(3-fluoro-4-methyl-2-oxothiochromen-7-yl)oxypentyl] 2,2,5-trimethylhexanethioate

S-[5-(3-fluoro-4-methyl-2-oxothiochromen-7-yl)oxypentyl] 2,2,5-trimethylhexanethioate (PubChem CID 164597198) has the molecular formula C24H33FO3S2 and a molecular weight of 452.66 g/mol. Its IUPAC name is S-[5-(3-fluoro-4-methyl-2-oxothiochromen-7-yl)oxypentyl] 2,2,5-trimethylhexanethioate.

Molecular Properties

Compound NameS-[5-(3-fluoro-4-methyl-2-oxothiochromen-7-yl)oxypentyl] 2,2,5-trimethylhexanethioate
PubChem CID164597198
Molecular FormulaC24H33FO3S2
Molecular Weight452.66 g/mol
Exact Mass452.19
IUPAC NameS-[5-(3-fluoro-4-methyl-2-oxothiochromen-7-yl)oxypentyl] 2,2,5-trimethylhexanethioate
SMILESCc1c(F)c(=O)sc2cc(OCCCCCSC(=O)C(C)(C)CCC(C)C)ccc12
InChIInChI=1S/C24H33FO3S2/c1-16(2)11-12-24(4,5)23(27)29-14-8-6-7-13-28-18-9-10-19-17(3)21(25)22(26)30-20(19)15-18/h9-10,15-16H,6-8,11-14H2,1-5H3
InChIKeyIPWWMQDISJXUAQ-UHFFFAOYSA-N
XLogP6.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.66
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[5-(3-fluoro-4-methyl-2-oxothiochromen-7-yl)oxypentyl] 2,2,5-trimethylhexanethioate with MolForge

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Related Compounds

2-(4-Propoxyphenyl)thiochromen-4-one
CID 53319586
MQ2FP5UN37
CID 10550701
4-[3-(1-Phenylethylsulfanyl)propoxy]-2-propylsulfanyl-1-(trifluoromethyl)benzene
CID 67893927
2-Tert-butyl-6-fluoro-7-(3-methoxypropoxy)-2,3-dihydrothiochromen-4-one
CID 155339770
6-Fluoro-7-(3-methoxypropoxy)-2-propan-2-yl-2,3-dihydrothiochromen-4-one
CID 155339777
7-[[2,4-Bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methoxy]-2,3-dihydrothiochromen-4-one
CID 163478404
[4-(3,3,3-trifluoropropoxy)-2H-thiochromen-7-yl] 2,2-dimethylpropanoate
CID 163637742
3-[3-(3-Fluoro-4-hexyl-2-oxochromen-5-yl)sulfanylpropoxy]propyl 2-methylbutanoate
CID 164597206
S-[10-[4-methyl-2-oxo-3-(1,1,2,2,2-pentafluoroethyl)thiochromen-7-yl]oxydecyl] 2-methylpropanethioate
CID 164597245
S-[8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl] prop-2-enethioate
CID 164597266
S-[2-[2-(3-fluoro-4,6-dimethyl-2-oxothiochromen-7-yl)oxyethoxy]ethyl] prop-2-enethioate
CID 164597294
2-[2-(4-Ethyl-3-fluoro-2-oxothiochromen-7-yl)oxyethoxy]ethyl prop-2-enoate
CID 164597316

Frequently Asked Questions

What is the IUPAC name of S-[5-(3-fluoro-4-methyl-2-oxothiochromen-7-yl)oxypentyl] 2,2,5-trimethylhexanethioate?
The IUPAC name of S-[5-(3-fluoro-4-methyl-2-oxothiochromen-7-yl)oxypentyl] 2,2,5-trimethylhexanethioate (CID 164597198) is S-[5-(3-fluoro-4-methyl-2-oxothiochromen-7-yl)oxypentyl] 2,2,5-trimethylhexanethioate.
What is the SMILES notation for S-[5-(3-fluoro-4-methyl-2-oxothiochromen-7-yl)oxypentyl] 2,2,5-trimethylhexanethioate?
The canonical SMILES for S-[5-(3-fluoro-4-methyl-2-oxothiochromen-7-yl)oxypentyl] 2,2,5-trimethylhexanethioate is Cc1c(F)c(=O)sc2cc(OCCCCCSC(=O)C(C)(C)CCC(C)C)ccc12.
What is the InChIKey of S-[5-(3-fluoro-4-methyl-2-oxothiochromen-7-yl)oxypentyl] 2,2,5-trimethylhexanethioate?
The InChIKey is IPWWMQDISJXUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FO3S2/c1-16(2)11-12-24(4,5)23(27)29-14-8-6-7-13-28-18-9-10-19-17(3)21(25)22(26)30-20(19)15-18/h9-10,15-16H,6-8,11-14H2,1-5H3.
What are the key properties of S-[5-(3-fluoro-4-methyl-2-oxothiochromen-7-yl)oxypentyl] 2,2,5-trimethylhexanethioate?
S-[5-(3-fluoro-4-methyl-2-oxothiochromen-7-yl)oxypentyl] 2,2,5-trimethylhexanethioate has a molecular weight of 452.66 g/mol, XLogP of 6.98, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-(3-fluoro-4-methyl-2-oxothiochromen-7-yl)oxypentyl] 2,2,5-trimethylhexanethioate is sourced from PubChem (CID 164597198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).