6-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine

C16H24FNOS — CID 43685522

IUPAC6-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCOC(C)(C)CC(C)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C16H24FNOS/c1-11(10-16(2,3)19-4)18-14-7-8-20-15-6-5-12(17)9-13(14)15/h5-6,9,11,14,18H,7-8,10H2,1-4H3
InChIKeyCXSWMGCUAJRENU-UHFFFAOYSA-N
MW297.44 g/mol
LogP4.16
Rot. Bonds5

About 6-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine

6-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43685522) has the molecular formula C16H24FNOS and a molecular weight of 297.44 g/mol. Its IUPAC name is 6-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43685522
Molecular FormulaC16H24FNOS
Molecular Weight297.44 g/mol
Exact Mass297.16
IUPAC Name6-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCOC(C)(C)CC(C)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C16H24FNOS/c1-11(10-16(2,3)19-4)18-14-7-8-20-15-6-5-12(17)9-13(14)15/h5-6,9,11,14,18H,7-8,10H2,1-4H3
InChIKeyCXSWMGCUAJRENU-UHFFFAOYSA-N
XLogP4.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine (CID 43685522) is 6-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine is COC(C)(C)CC(C)NC1CCSc2ccc(F)cc21.
What is the InChIKey of 6-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is CXSWMGCUAJRENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNOS/c1-11(10-16(2,3)19-4)18-14-7-8-20-15-6-5-12(17)9-13(14)15/h5-6,9,11,14,18H,7-8,10H2,1-4H3.
What are the key properties of 6-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine?
6-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 297.44 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43685522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).