2-tert-butyl-6-fluoro-7-(3-methoxypropoxy)-2,3-dihydrothiochromen-4-one

C17H23FO3S — CID 155339770

IUPAC2-tert-butyl-6-fluoro-7-(3-methoxypropoxy)-2,3-dihydrothiochromen-4-one
SMILESCOCCCOc1cc2c(cc1F)C(=O)CC(C(C)(C)C)S2
InChIInChI=1S/C17H23FO3S/c1-17(2,3)16-9-13(19)11-8-12(18)14(10-15(11)22-16)21-7-5-6-20-4/h8,10,16H,5-7,9H2,1-4H3
InChIKeyZPBQPRSWQKJXKI-UHFFFAOYSA-N
MW326.43 g/mol
LogP4.33
Rot. Bonds5

About 2-tert-butyl-6-fluoro-7-(3-methoxypropoxy)-2,3-dihydrothiochromen-4-one

2-tert-butyl-6-fluoro-7-(3-methoxypropoxy)-2,3-dihydrothiochromen-4-one (PubChem CID 155339770) has the molecular formula C17H23FO3S and a molecular weight of 326.43 g/mol. Its IUPAC name is 2-tert-butyl-6-fluoro-7-(3-methoxypropoxy)-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name2-tert-butyl-6-fluoro-7-(3-methoxypropoxy)-2,3-dihydrothiochromen-4-one
PubChem CID155339770
Molecular FormulaC17H23FO3S
Molecular Weight326.43 g/mol
Exact Mass326.14
IUPAC Name2-tert-butyl-6-fluoro-7-(3-methoxypropoxy)-2,3-dihydrothiochromen-4-one
SMILESCOCCCOc1cc2c(cc1F)C(=O)CC(C(C)(C)C)S2
InChIInChI=1S/C17H23FO3S/c1-17(2,3)16-9-13(19)11-8-12(18)14(10-15(11)22-16)21-7-5-6-20-4/h8,10,16H,5-7,9H2,1-4H3
InChIKeyZPBQPRSWQKJXKI-UHFFFAOYSA-N
XLogP4.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-fluoro-7-(3-methoxypropoxy)-2,3-dihydrothiochromen-4-one?
The IUPAC name of 2-tert-butyl-6-fluoro-7-(3-methoxypropoxy)-2,3-dihydrothiochromen-4-one (CID 155339770) is 2-tert-butyl-6-fluoro-7-(3-methoxypropoxy)-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for 2-tert-butyl-6-fluoro-7-(3-methoxypropoxy)-2,3-dihydrothiochromen-4-one?
The canonical SMILES for 2-tert-butyl-6-fluoro-7-(3-methoxypropoxy)-2,3-dihydrothiochromen-4-one is COCCCOc1cc2c(cc1F)C(=O)CC(C(C)(C)C)S2.
What is the InChIKey of 2-tert-butyl-6-fluoro-7-(3-methoxypropoxy)-2,3-dihydrothiochromen-4-one?
The InChIKey is ZPBQPRSWQKJXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO3S/c1-17(2,3)16-9-13(19)11-8-12(18)14(10-15(11)22-16)21-7-5-6-20-4/h8,10,16H,5-7,9H2,1-4H3.
What are the key properties of 2-tert-butyl-6-fluoro-7-(3-methoxypropoxy)-2,3-dihydrothiochromen-4-one?
2-tert-butyl-6-fluoro-7-(3-methoxypropoxy)-2,3-dihydrothiochromen-4-one has a molecular weight of 326.43 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-fluoro-7-(3-methoxypropoxy)-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 155339770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).