3-[3-(3-fluoro-4-hexyl-2-oxochromen-5-yl)sulfanylpropoxy]propyl 2-methylbutanoate

C26H37FO5S — CID 164597206

IUPAC3-[3-(3-fluoro-4-hexyl-2-oxochromen-5-yl)sulfanylpropoxy]propyl 2-methylbutanoate
SMILESCCCCCCc1c(F)c(=O)oc2cccc(SCCCOCCCOC(=O)C(C)CC)c12
InChIInChI=1S/C26H37FO5S/c1-4-6-7-8-12-20-23-21(32-26(29)24(20)27)13-9-14-22(23)33-18-11-16-30-15-10-17-31-25(28)19(3)5-2/h9,13-14,19H,4-8,10-12,15-18H2,1-3H3
InChIKeyZCCYFBBNYJRVFL-UHFFFAOYSA-N
MW480.64 g/mol
LogP6.53
Rot. Bonds16

About 3-[3-(3-fluoro-4-hexyl-2-oxochromen-5-yl)sulfanylpropoxy]propyl 2-methylbutanoate

3-[3-(3-fluoro-4-hexyl-2-oxochromen-5-yl)sulfanylpropoxy]propyl 2-methylbutanoate (PubChem CID 164597206) has the molecular formula C26H37FO5S and a molecular weight of 480.64 g/mol. Its IUPAC name is 3-[3-(3-fluoro-4-hexyl-2-oxochromen-5-yl)sulfanylpropoxy]propyl 2-methylbutanoate.

Molecular Properties

Compound Name3-[3-(3-fluoro-4-hexyl-2-oxochromen-5-yl)sulfanylpropoxy]propyl 2-methylbutanoate
PubChem CID164597206
Molecular FormulaC26H37FO5S
Molecular Weight480.64 g/mol
Exact Mass480.23
IUPAC Name3-[3-(3-fluoro-4-hexyl-2-oxochromen-5-yl)sulfanylpropoxy]propyl 2-methylbutanoate
SMILESCCCCCCc1c(F)c(=O)oc2cccc(SCCCOCCCOC(=O)C(C)CC)c12
InChIInChI=1S/C26H37FO5S/c1-4-6-7-8-12-20-23-21(32-26(29)24(20)27)13-9-14-22(23)33-18-11-16-30-15-10-17-31-25(28)19(3)5-2/h9,13-14,19H,4-8,10-12,15-18H2,1-3H3
InChIKeyZCCYFBBNYJRVFL-UHFFFAOYSA-N
XLogP6.53
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.64
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-Benzylsulfanyl-3,4-dimethylchromen-2-one
CID 11843153
2-(4-(3-(2-Isopropylphenoxy)propoxy)phenylthio)hexanoic acid
CID 45267726
4-Methyl-7-(2-oxooxolan-3-yl)sulfanylchromen-2-one
CID 57379230
4-Methyl-7-[[3-(trifluoromethyl)phenyl]methylsulfanyl]chromen-2-one
CID 57379464
7-[(3-Methoxyphenyl)methylsulfanyl]-4-methylchromen-2-one
CID 57379466
4-Methyl-7-[(3-methylphenyl)methylsulfanyl]chromen-2-one
CID 57379468
4-Methyl-7-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]chromen-2-one
CID 172438737
Ethyl 6-phenylthiomethyl-2-oxo-2H-1-benzopyran-3-carboxylate
CID 402511
Methyl 4,4,4-trifluoro-2-(4-methyl-2-oxochromen-7-yl)sulfanylbutanoate
CID 178252176
[(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]sulfanylthian-3-yl] acetate
CID 15714381
Ethyl 3-(4-fluorophenyl)-4-(3-methoxyphenyl)sulfanylbutanoate
CID 21306334
[2-Cyclopentyl-3-(trifluoromethylsulfanyl)phenyl] propanoate
CID 57324192

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-fluoro-4-hexyl-2-oxochromen-5-yl)sulfanylpropoxy]propyl 2-methylbutanoate?
The IUPAC name of 3-[3-(3-fluoro-4-hexyl-2-oxochromen-5-yl)sulfanylpropoxy]propyl 2-methylbutanoate (CID 164597206) is 3-[3-(3-fluoro-4-hexyl-2-oxochromen-5-yl)sulfanylpropoxy]propyl 2-methylbutanoate.
What is the SMILES notation for 3-[3-(3-fluoro-4-hexyl-2-oxochromen-5-yl)sulfanylpropoxy]propyl 2-methylbutanoate?
The canonical SMILES for 3-[3-(3-fluoro-4-hexyl-2-oxochromen-5-yl)sulfanylpropoxy]propyl 2-methylbutanoate is CCCCCCc1c(F)c(=O)oc2cccc(SCCCOCCCOC(=O)C(C)CC)c12.
What is the InChIKey of 3-[3-(3-fluoro-4-hexyl-2-oxochromen-5-yl)sulfanylpropoxy]propyl 2-methylbutanoate?
The InChIKey is ZCCYFBBNYJRVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FO5S/c1-4-6-7-8-12-20-23-21(32-26(29)24(20)27)13-9-14-22(23)33-18-11-16-30-15-10-17-31-25(28)19(3)5-2/h9,13-14,19H,4-8,10-12,15-18H2,1-3H3.
What are the key properties of 3-[3-(3-fluoro-4-hexyl-2-oxochromen-5-yl)sulfanylpropoxy]propyl 2-methylbutanoate?
3-[3-(3-fluoro-4-hexyl-2-oxochromen-5-yl)sulfanylpropoxy]propyl 2-methylbutanoate has a molecular weight of 480.64 g/mol, XLogP of 6.53, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-fluoro-4-hexyl-2-oxochromen-5-yl)sulfanylpropoxy]propyl 2-methylbutanoate is sourced from PubChem (CID 164597206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).