7-(4-cyclohexyl-3-fluoro-1-oxo-2-sulfanylidenethiochromen-6-yl)oxyheptyl propanoate

C25H33FO4S2 — CID 164597446

IUPAC7-(4-cyclohexyl-3-fluoro-1-oxo-2-sulfanylidenethiochromen-6-yl)oxyheptyl propanoate
SMILESCCC(=O)OCCCCCCCOc1ccc2c(c1)C(C1CCCCC1)=C(F)C(=S)S2=O
InChIInChI=1S/C25H33FO4S2/c1-2-22(27)30-16-10-5-3-4-9-15-29-19-13-14-21-20(17-19)23(18-11-7-6-8-12-18)24(26)25(31)32(21)28/h13-14,17-18H,2-12,15-16H2,1H3
InChIKeyPAUAKAYUUSKHHT-UHFFFAOYSA-N
MW480.67 g/mol
LogP6.68
Rot. Bonds11

About 7-(4-cyclohexyl-3-fluoro-1-oxo-2-sulfanylidenethiochromen-6-yl)oxyheptyl propanoate

7-(4-cyclohexyl-3-fluoro-1-oxo-2-sulfanylidenethiochromen-6-yl)oxyheptyl propanoate (PubChem CID 164597446) has the molecular formula C25H33FO4S2 and a molecular weight of 480.67 g/mol. Its IUPAC name is 7-(4-cyclohexyl-3-fluoro-1-oxo-2-sulfanylidenethiochromen-6-yl)oxyheptyl propanoate.

Molecular Properties

Compound Name7-(4-cyclohexyl-3-fluoro-1-oxo-2-sulfanylidenethiochromen-6-yl)oxyheptyl propanoate
PubChem CID164597446
Molecular FormulaC25H33FO4S2
Molecular Weight480.67 g/mol
Exact Mass480.18
IUPAC Name7-(4-cyclohexyl-3-fluoro-1-oxo-2-sulfanylidenethiochromen-6-yl)oxyheptyl propanoate
SMILESCCC(=O)OCCCCCCCOc1ccc2c(c1)C(C1CCCCC1)=C(F)C(=S)S2=O
InChIInChI=1S/C25H33FO4S2/c1-2-22(27)30-16-10-5-3-4-9-15-29-19-13-14-21-20(17-19)23(18-11-7-6-8-12-18)24(26)25(31)32(21)28/h13-14,17-18H,2-12,15-16H2,1H3
InChIKeyPAUAKAYUUSKHHT-UHFFFAOYSA-N
XLogP6.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.67
LogP ≤ 56.68
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

1-(10,10-Dioxophenoxathiin-1-yl)ethyl acetate
CID 10734310
2-[4-[[3-(2-Fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]sulfinylacetic acid
CID 172462782
2-[4-[[3-(2-Fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]sulfonylacetic acid
CID 172469880
3-(4-Allyloxy-2-tert-butyl-phenyl)sulfanyl-4-hydroxy-6-phenyl-pyran-2-one
CID 54678192
Methyl 7-[(4-fluorobenzyl)oxy]-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxylate
CID 22989942
Propan-2-yl 3-cyclohexyloxy-6-fluoro-5-methoxy-1-oxo-1-benzothiophene-2-carboxylate
CID 69790126
Benzyl 6-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]-2,3-dimethylnonanoate
CID 123837205
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-[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

Frequently Asked Questions

What is the IUPAC name of 7-(4-cyclohexyl-3-fluoro-1-oxo-2-sulfanylidenethiochromen-6-yl)oxyheptyl propanoate?
The IUPAC name of 7-(4-cyclohexyl-3-fluoro-1-oxo-2-sulfanylidenethiochromen-6-yl)oxyheptyl propanoate (CID 164597446) is 7-(4-cyclohexyl-3-fluoro-1-oxo-2-sulfanylidenethiochromen-6-yl)oxyheptyl propanoate.
What is the SMILES notation for 7-(4-cyclohexyl-3-fluoro-1-oxo-2-sulfanylidenethiochromen-6-yl)oxyheptyl propanoate?
The canonical SMILES for 7-(4-cyclohexyl-3-fluoro-1-oxo-2-sulfanylidenethiochromen-6-yl)oxyheptyl propanoate is CCC(=O)OCCCCCCCOc1ccc2c(c1)C(C1CCCCC1)=C(F)C(=S)S2=O.
What is the InChIKey of 7-(4-cyclohexyl-3-fluoro-1-oxo-2-sulfanylidenethiochromen-6-yl)oxyheptyl propanoate?
The InChIKey is PAUAKAYUUSKHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FO4S2/c1-2-22(27)30-16-10-5-3-4-9-15-29-19-13-14-21-20(17-19)23(18-11-7-6-8-12-18)24(26)25(31)32(21)28/h13-14,17-18H,2-12,15-16H2,1H3.
What are the key properties of 7-(4-cyclohexyl-3-fluoro-1-oxo-2-sulfanylidenethiochromen-6-yl)oxyheptyl propanoate?
7-(4-cyclohexyl-3-fluoro-1-oxo-2-sulfanylidenethiochromen-6-yl)oxyheptyl propanoate has a molecular weight of 480.67 g/mol, XLogP of 6.68, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-cyclohexyl-3-fluoro-1-oxo-2-sulfanylidenethiochromen-6-yl)oxyheptyl propanoate is sourced from PubChem (CID 164597446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).