6-fluoro-7-(3-methoxypropoxy)-2-propan-2-yl-2,3-dihydrothiochromen-4-one

C16H21FO3S — CID 155339777

IUPAC6-fluoro-7-(3-methoxypropoxy)-2-propan-2-yl-2,3-dihydrothiochromen-4-one
SMILESCOCCCOc1cc2c(cc1F)C(=O)CC(C(C)C)S2
InChIInChI=1S/C16H21FO3S/c1-10(2)15-8-13(18)11-7-12(17)14(9-16(11)21-15)20-6-4-5-19-3/h7,9-10,15H,4-6,8H2,1-3H3
InChIKeyZECVZYDHLQGPEG-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.94
Rot. Bonds6

About 6-fluoro-7-(3-methoxypropoxy)-2-propan-2-yl-2,3-dihydrothiochromen-4-one

6-fluoro-7-(3-methoxypropoxy)-2-propan-2-yl-2,3-dihydrothiochromen-4-one (PubChem CID 155339777) has the molecular formula C16H21FO3S and a molecular weight of 312.41 g/mol. Its IUPAC name is 6-fluoro-7-(3-methoxypropoxy)-2-propan-2-yl-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name6-fluoro-7-(3-methoxypropoxy)-2-propan-2-yl-2,3-dihydrothiochromen-4-one
PubChem CID155339777
Molecular FormulaC16H21FO3S
Molecular Weight312.41 g/mol
Exact Mass312.12
IUPAC Name6-fluoro-7-(3-methoxypropoxy)-2-propan-2-yl-2,3-dihydrothiochromen-4-one
SMILESCOCCCOc1cc2c(cc1F)C(=O)CC(C(C)C)S2
InChIInChI=1S/C16H21FO3S/c1-10(2)15-8-13(18)11-7-12(17)14(9-16(11)21-15)20-6-4-5-19-3/h7,9-10,15H,4-6,8H2,1-3H3
InChIKeyZECVZYDHLQGPEG-UHFFFAOYSA-N
XLogP3.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.94
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 6-fluoro-7-(3-methoxypropoxy)-2-propan-2-yl-2,3-dihydrothiochromen-4-one?
The IUPAC name of 6-fluoro-7-(3-methoxypropoxy)-2-propan-2-yl-2,3-dihydrothiochromen-4-one (CID 155339777) is 6-fluoro-7-(3-methoxypropoxy)-2-propan-2-yl-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for 6-fluoro-7-(3-methoxypropoxy)-2-propan-2-yl-2,3-dihydrothiochromen-4-one?
The canonical SMILES for 6-fluoro-7-(3-methoxypropoxy)-2-propan-2-yl-2,3-dihydrothiochromen-4-one is COCCCOc1cc2c(cc1F)C(=O)CC(C(C)C)S2.
What is the InChIKey of 6-fluoro-7-(3-methoxypropoxy)-2-propan-2-yl-2,3-dihydrothiochromen-4-one?
The InChIKey is ZECVZYDHLQGPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO3S/c1-10(2)15-8-13(18)11-7-12(17)14(9-16(11)21-15)20-6-4-5-19-3/h7,9-10,15H,4-6,8H2,1-3H3.
What are the key properties of 6-fluoro-7-(3-methoxypropoxy)-2-propan-2-yl-2,3-dihydrothiochromen-4-one?
6-fluoro-7-(3-methoxypropoxy)-2-propan-2-yl-2,3-dihydrothiochromen-4-one has a molecular weight of 312.41 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-(3-methoxypropoxy)-2-propan-2-yl-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 155339777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).