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

C20H23FO3S2 — CID 164597467

IUPAC5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCOc1ccc2sc(=S)c(F)c(CCC)c2c1
InChIInChI=1S/C20H23FO3S2/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/h4,9-10,13H,2-3,5-8,11-12H2,1H3
InChIKeySYVVTJJPKMRHLK-UHFFFAOYSA-N
MW394.53 g/mol
LogP6.00
Rot. Bonds10

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

5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl prop-2-enoate (PubChem CID 164597467) has the molecular formula C20H23FO3S2 and a molecular weight of 394.53 g/mol. Its IUPAC name is 5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl prop-2-enoate.

Molecular Properties

Compound Name5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl prop-2-enoate
PubChem CID164597467
Molecular FormulaC20H23FO3S2
Molecular Weight394.53 g/mol
Exact Mass394.11
IUPAC Name5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCOc1ccc2sc(=S)c(F)c(CCC)c2c1
InChIInChI=1S/C20H23FO3S2/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/h4,9-10,13H,2-3,5-8,11-12H2,1H3
InChIKeySYVVTJJPKMRHLK-UHFFFAOYSA-N
XLogP6.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.53
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-Allyloxy-2-tert-butyl-phenyl)sulfanyl-4-hydroxy-6-phenyl-pyran-2-one
CID 54678192
3-Methyl-4-(methylthio)phenol, trifluoroacetate ester
CID 91721379
2-[2-[2-(3-Fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfonyl]ethyl prop-2-enoate
CID 164597214
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
S-[2-[2-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylethylsulfanyl]ethyl] 2-methylprop-2-enethioate
CID 164597273
2-[2-[4-Methyl-2-oxo-3-(trifluoromethoxy)thiochromen-8-yl]oxyethoxy]ethyl prop-2-enoate
CID 164597305
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
2-[2-(4-Ethyl-3-fluoro-2-oxothiochromen-7-yl)oxyethoxy]ethyl prop-2-enoate
CID 164597316
2-[2-[4-Methyl-2-sulfanylidene-3-(trifluoromethyl)chromen-6-yl]sulfanylethylsulfanyl]ethyl prop-2-enoate
CID 164597327

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl prop-2-enoate?
The IUPAC name of 5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl prop-2-enoate (CID 164597467) is 5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl prop-2-enoate.
What is the SMILES notation for 5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl prop-2-enoate?
The canonical SMILES for 5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl prop-2-enoate is C=CC(=O)OCCCCCOc1ccc2sc(=S)c(F)c(CCC)c2c1.
What is the InChIKey of 5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl prop-2-enoate?
The InChIKey is SYVVTJJPKMRHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO3S2/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/h4,9-10,13H,2-3,5-8,11-12H2,1H3.
What are the key properties of 5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl prop-2-enoate?
5-(3-fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl prop-2-enoate has a molecular weight of 394.53 g/mol, XLogP of 6.00, 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 prop-2-enoate is sourced from PubChem (CID 164597467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).