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

C20H25FO3S2 — CID 164597490

IUPAC5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl propanoate
SMILESCCCc1c(F)c(=S)sc2ccc(OCCCCCOC(=O)CC)cc12
InChIInChI=1S/C20H25FO3S2/c1-3-8-15-16-13-14(9-10-17(16)26-20(25)19(15)21)23-11-6-5-7-12-24-18(22)4-2/h9-10,13H,3-8,11-12H2,1-2H3
InChIKeyDOESCKKLIVMOST-UHFFFAOYSA-N
MW396.55 g/mol
LogP6.22
Rot. Bonds10

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

5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl propanoate (PubChem CID 164597490) has the molecular formula C20H25FO3S2 and a molecular weight of 396.55 g/mol. Its IUPAC name is 5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl propanoate.

Molecular Properties

Compound Name5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl propanoate
PubChem CID164597490
Molecular FormulaC20H25FO3S2
Molecular Weight396.55 g/mol
Exact Mass396.12
IUPAC Name5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl propanoate
SMILESCCCc1c(F)c(=S)sc2ccc(OCCCCCOC(=O)CC)cc12
InChIInChI=1S/C20H25FO3S2/c1-3-8-15-16-13-14(9-10-17(16)26-20(25)19(15)21)23-11-6-5-7-12-24-18(22)4-2/h9-10,13H,3-8,11-12H2,1-2H3
InChIKeyDOESCKKLIVMOST-UHFFFAOYSA-N
XLogP6.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.55
LogP ≤ 56.22
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

3-Methyl-4-(methylthio)phenol, trifluoroacetate ester
CID 91721379
2-[2-(4-Ethoxyphenyl)sulfanyl-4-fluorophenyl]acetic acid
CID 12946442
[5-(Trifluoromethylsulfanylperoxy)-2,3-dihydro-1-benzothiepin-7-yl] 2,2-dimethylpropanoate
CID 134533835
Methyl 5-[2-fluoro-5-(4-methylsulfanylbutylsulfanylmethyl)phenoxy]pentanoate
CID 143472698
[4-(3,3,3-trifluoropropoxy)-2H-thiochromen-7-yl] 2,2-dimethylpropanoate
CID 163637742
7-(4-Cyclohexyl-3-fluoro-1,1-dioxo-2-sulfanylidenethiochromen-6-yl)oxyheptyl prop-2-enoate
CID 164597221
2-[2-[4-Methyl-2-sulfanylidene-3-(trifluoromethyl)chromen-6-yl]sulfanylethylsulfanyl]ethyl propanoate
CID 164597225
8-[4-Methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl propanoate
CID 164597232
2-[2-[4-Methyl-2-oxo-3-(trifluoromethoxy)thiochromen-8-yl]oxyethoxy]ethyl propanoate
CID 164597235
2-[2-[2-(3-Fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfanyl]ethyl 2,2,5-trimethylhexanoate
CID 164597237
S-[6-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylhexyl] propanethioate
CID 164597301
6-[4-Methyl-2-oxo-3-(trifluoromethyl)thiochromen-6-yl]oxyhexyl 2-methylbutanoate
CID 164597307

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl propanoate?
The IUPAC name of 5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl propanoate (CID 164597490) is 5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl propanoate.
What is the SMILES notation for 5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl propanoate?
The canonical SMILES for 5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl propanoate is CCCc1c(F)c(=S)sc2ccc(OCCCCCOC(=O)CC)cc12.
What is the InChIKey of 5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl propanoate?
The InChIKey is DOESCKKLIVMOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FO3S2/c1-3-8-15-16-13-14(9-10-17(16)26-20(25)19(15)21)23-11-6-5-7-12-24-18(22)4-2/h9-10,13H,3-8,11-12H2,1-2H3.
What are the key properties of 5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl propanoate?
5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl propanoate has a molecular weight of 396.55 g/mol, XLogP of 6.22, 10 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 propanoate is sourced from PubChem (CID 164597490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).