5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl 2,2,5-trimethylhexanoate

C26H37FO3S2 — CID 164597383

IUPAC5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl 2,2,5-trimethylhexanoate
SMILESCCCc1c(F)c(=S)sc2ccc(OCCCCCOC(=O)C(C)(C)CCC(C)C)cc12
InChIInChI=1S/C26H37FO3S2/c1-6-10-20-21-17-19(11-12-22(21)32-24(31)23(20)27)29-15-8-7-9-16-30-25(28)26(4,5)14-13-18(2)3/h11-12,17-18H,6-10,13-16H2,1-5H3
InChIKeyQFKBBXWBJGJHTO-UHFFFAOYSA-N
MW480.71 g/mol
LogP8.28
Rot. Bonds13

About 5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl 2,2,5-trimethylhexanoate

5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl 2,2,5-trimethylhexanoate (PubChem CID 164597383) has the molecular formula C26H37FO3S2 and a molecular weight of 480.71 g/mol. Its IUPAC name is 5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl 2,2,5-trimethylhexanoate.

Molecular Properties

Compound Name5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl 2,2,5-trimethylhexanoate
PubChem CID164597383
Molecular FormulaC26H37FO3S2
Molecular Weight480.71 g/mol
Exact Mass480.22
IUPAC Name5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl 2,2,5-trimethylhexanoate
SMILESCCCc1c(F)c(=S)sc2ccc(OCCCCCOC(=O)C(C)(C)CCC(C)C)cc12
InChIInChI=1S/C26H37FO3S2/c1-6-10-20-21-17-19(11-12-22(21)32-24(31)23(20)27)29-15-8-7-9-16-30-25(28)26(4,5)14-13-18(2)3/h11-12,17-18H,6-10,13-16H2,1-5H3
InChIKeyQFKBBXWBJGJHTO-UHFFFAOYSA-N
XLogP8.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.71
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Heptyl 4-[3-(4-butoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate
CID 59265499
Heptyl 4-[3-(4-but-3-enoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate
CID 59499084
S-[5-(3-fluoro-4-methyl-2-oxothiochromen-7-yl)oxypentyl] 2,2,5-trimethylhexanethioate
CID 164597198
7-(4-Cyclohexyl-3-fluoro-1,1-dioxo-2-sulfanylidenethiochromen-6-yl)oxyheptyl prop-2-enoate
CID 164597221
2-[2-[2-(3-Fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfanyl]ethyl 2,2,5-trimethylhexanoate
CID 164597237
6-[4-Methyl-2-oxo-3-(trifluoromethyl)thiochromen-6-yl]oxyhexyl 2-methylbutanoate
CID 164597307
6-[4-Methyl-2-oxo-3-(trifluoromethyl)thiochromen-6-yl]oxyhexyl 2-methylprop-2-enoate
CID 164597311
8-[4-Methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl 2,2,3,4-tetramethylpentanoate
CID 164597435
7-(4-Cyclohexyl-3-fluoro-1-oxo-2-sulfanylidenethiochromen-6-yl)oxyheptyl propanoate
CID 164597446
5-(3-Fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl prop-2-enoate
CID 164597467
5-(3-Fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl propanoate
CID 164597490
S-[8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl] 2,2,5-trimethylhexanethioate
CID 164597493

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl 2,2,5-trimethylhexanoate?
The IUPAC name of 5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl 2,2,5-trimethylhexanoate (CID 164597383) is 5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl 2,2,5-trimethylhexanoate.
What is the SMILES notation for 5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl 2,2,5-trimethylhexanoate?
The canonical SMILES for 5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl 2,2,5-trimethylhexanoate is CCCc1c(F)c(=S)sc2ccc(OCCCCCOC(=O)C(C)(C)CCC(C)C)cc12.
What is the InChIKey of 5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl 2,2,5-trimethylhexanoate?
The InChIKey is QFKBBXWBJGJHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FO3S2/c1-6-10-20-21-17-19(11-12-22(21)32-24(31)23(20)27)29-15-8-7-9-16-30-25(28)26(4,5)14-13-18(2)3/h11-12,17-18H,6-10,13-16H2,1-5H3.
What are the key properties of 5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl 2,2,5-trimethylhexanoate?
5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl 2,2,5-trimethylhexanoate has a molecular weight of 480.71 g/mol, XLogP of 8.28, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl 2,2,5-trimethylhexanoate is sourced from PubChem (CID 164597383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).