8-fluoro-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-thiochromen-4-amine

C14H18FNS — CID 113348557

IUPAC8-fluoro-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESC/C=C/CCNC1CCSc2c(F)cccc21
InChIInChI=1S/C14H18FNS/c1-2-3-4-9-16-13-8-10-17-14-11(13)6-5-7-12(14)15/h2-3,5-7,13,16H,4,8-10H2,1H3/b3-2+
InChIKeySGPXREBSVOWANB-NSCUHMNNSA-N
MW251.37 g/mol
LogP3.92
Rot. Bonds4

About 8-fluoro-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-thiochromen-4-amine

8-fluoro-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 113348557) has the molecular formula C14H18FNS and a molecular weight of 251.37 g/mol. Its IUPAC name is 8-fluoro-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name8-fluoro-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID113348557
Molecular FormulaC14H18FNS
Molecular Weight251.37 g/mol
Exact Mass251.11
IUPAC Name8-fluoro-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESC/C=C/CCNC1CCSc2c(F)cccc21
InChIInChI=1S/C14H18FNS/c1-2-3-4-9-16-13-8-10-17-14-11(13)6-5-7-12(14)15/h2-3,5-7,13,16H,4,8-10H2,1H3/b3-2+
InChIKeySGPXREBSVOWANB-NSCUHMNNSA-N
XLogP3.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol
CID 64912576
8-fluoro-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43758296
N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]methanesulfonamide
CID 103776635
1-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-2-ol
CID 43776271
8-fluoro-N-(2-methylprop-2-enyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115575511
8-fluoro-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 60976209
8-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 115894039
8-fluoro-N-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43232589
8-fluoro-N-[2-(oxolan-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 104538069
8-fluoro-N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 63242211
8-fluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 62040250
N-ethyl-9-fluoro-2,3,4,5-tetrahydro-1-benzothiepin-5-amine
CID 43539246

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 8-fluoro-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 113348557) is 8-fluoro-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 8-fluoro-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 8-fluoro-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-thiochromen-4-amine is C/C=C/CCNC1CCSc2c(F)cccc21.
What is the InChIKey of 8-fluoro-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is SGPXREBSVOWANB-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H18FNS/c1-2-3-4-9-16-13-8-10-17-14-11(13)6-5-7-12(14)15/h2-3,5-7,13,16H,4,8-10H2,1H3/b3-2+.
What are the key properties of 8-fluoro-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-thiochromen-4-amine?
8-fluoro-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 251.37 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 113348557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).