N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3-benzodioxol-5-amine

C16H14FNO2S — CID 43766254

IUPACN-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3-benzodioxol-5-amine
SMILESFc1cccc2c1SCCC2Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14FNO2S/c17-12-3-1-2-11-13(6-7-21-16(11)12)18-10-4-5-14-15(8-10)20-9-19-14/h1-5,8,13,18H,6-7,9H2
InChIKeyGQBGMSSEGORGKJ-UHFFFAOYSA-N
MW303.36 g/mol
LogP4.20
Rot. Bonds2

About N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3-benzodioxol-5-amine

N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3-benzodioxol-5-amine (PubChem CID 43766254) has the molecular formula C16H14FNO2S and a molecular weight of 303.36 g/mol. Its IUPAC name is N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3-benzodioxol-5-amine
PubChem CID43766254
Molecular FormulaC16H14FNO2S
Molecular Weight303.36 g/mol
Exact Mass303.07
IUPAC NameN-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3-benzodioxol-5-amine
SMILESFc1cccc2c1SCCC2Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14FNO2S/c17-12-3-1-2-11-13(6-7-21-16(11)12)18-10-4-5-14-15(8-10)20-9-19-14/h1-5,8,13,18H,6-7,9H2
InChIKeyGQBGMSSEGORGKJ-UHFFFAOYSA-N
XLogP4.20
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3-benzodioxol-5-amine?
The IUPAC name of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3-benzodioxol-5-amine (CID 43766254) is N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3-benzodioxol-5-amine?
The canonical SMILES for N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3-benzodioxol-5-amine is Fc1cccc2c1SCCC2Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3-benzodioxol-5-amine?
The InChIKey is GQBGMSSEGORGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO2S/c17-12-3-1-2-11-13(6-7-21-16(11)12)18-10-4-5-14-15(8-10)20-9-19-14/h1-5,8,13,18H,6-7,9H2.
What are the key properties of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3-benzodioxol-5-amine?
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3-benzodioxol-5-amine has a molecular weight of 303.36 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43766254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).