6-(6-fluoro-2-oxochromen-4-yl)sulfanylhexyl 2,2-dimethylpropanoate

C20H25FO4S — CID 164525262

IUPAC6-(6-fluoro-2-oxochromen-4-yl)sulfanylhexyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCCCCCSc1cc(=O)oc2ccc(F)cc12
InChIInChI=1S/C20H25FO4S/c1-20(2,3)19(23)24-10-6-4-5-7-11-26-17-13-18(22)25-16-9-8-14(21)12-15(16)17/h8-9,12-13H,4-7,10-11H2,1-3H3
InChIKeyDRZNNMUDCRFOLY-UHFFFAOYSA-N
MW380.48 g/mol
LogP5.17
Rot. Bonds8

About 6-(6-fluoro-2-oxochromen-4-yl)sulfanylhexyl 2,2-dimethylpropanoate

6-(6-fluoro-2-oxochromen-4-yl)sulfanylhexyl 2,2-dimethylpropanoate (PubChem CID 164525262) has the molecular formula C20H25FO4S and a molecular weight of 380.48 g/mol. Its IUPAC name is 6-(6-fluoro-2-oxochromen-4-yl)sulfanylhexyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name6-(6-fluoro-2-oxochromen-4-yl)sulfanylhexyl 2,2-dimethylpropanoate
PubChem CID164525262
Molecular FormulaC20H25FO4S
Molecular Weight380.48 g/mol
Exact Mass380.15
IUPAC Name6-(6-fluoro-2-oxochromen-4-yl)sulfanylhexyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCCCCCSc1cc(=O)oc2ccc(F)cc12
InChIInChI=1S/C20H25FO4S/c1-20(2,3)19(23)24-10-6-4-5-7-11-26-17-13-18(22)25-16-9-8-14(21)12-15(16)17/h8-9,12-13H,4-7,10-11H2,1-3H3
InChIKeyDRZNNMUDCRFOLY-UHFFFAOYSA-N
XLogP5.17
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(6-fluoro-2-oxochromen-4-yl)sulfanylhexyl 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(6-fluoro-2-oxochromen-4-yl)sulfanylhexyl 2,2-dimethylpropanoate?
The IUPAC name of 6-(6-fluoro-2-oxochromen-4-yl)sulfanylhexyl 2,2-dimethylpropanoate (CID 164525262) is 6-(6-fluoro-2-oxochromen-4-yl)sulfanylhexyl 2,2-dimethylpropanoate.
What is the SMILES notation for 6-(6-fluoro-2-oxochromen-4-yl)sulfanylhexyl 2,2-dimethylpropanoate?
The canonical SMILES for 6-(6-fluoro-2-oxochromen-4-yl)sulfanylhexyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCCCCCSc1cc(=O)oc2ccc(F)cc12.
What is the InChIKey of 6-(6-fluoro-2-oxochromen-4-yl)sulfanylhexyl 2,2-dimethylpropanoate?
The InChIKey is DRZNNMUDCRFOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FO4S/c1-20(2,3)19(23)24-10-6-4-5-7-11-26-17-13-18(22)25-16-9-8-14(21)12-15(16)17/h8-9,12-13H,4-7,10-11H2,1-3H3.
What are the key properties of 6-(6-fluoro-2-oxochromen-4-yl)sulfanylhexyl 2,2-dimethylpropanoate?
6-(6-fluoro-2-oxochromen-4-yl)sulfanylhexyl 2,2-dimethylpropanoate has a molecular weight of 380.48 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-fluoro-2-oxochromen-4-yl)sulfanylhexyl 2,2-dimethylpropanoate is sourced from PubChem (CID 164525262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).