(6S)-6-methyl-N-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine

C12H16F3NS2 — CID 81343289

IUPAC(6S)-6-methyl-N-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine
SMILESC[C@H]1CC(NCCCC(F)(F)F)c2ccsc2S1
InChIInChI=1S/C12H16F3NS2/c1-8-7-10(9-3-6-17-11(9)18-8)16-5-2-4-12(13,14)15/h3,6,8,10,16H,2,4-5,7H2,1H3/t8-,10?/m0/s1
InChIKeyPFRYQBMODCOCIG-PEHGTWAWSA-N
MW295.40 g/mol
LogP4.61
Rot. Bonds4

About (6S)-6-methyl-N-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine

(6S)-6-methyl-N-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine (PubChem CID 81343289) has the molecular formula C12H16F3NS2 and a molecular weight of 295.40 g/mol. Its IUPAC name is (6S)-6-methyl-N-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine.

Molecular Properties

Compound Name(6S)-6-methyl-N-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine
PubChem CID81343289
Molecular FormulaC12H16F3NS2
Molecular Weight295.40 g/mol
Exact Mass295.07
IUPAC Name(6S)-6-methyl-N-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine
SMILESC[C@H]1CC(NCCCC(F)(F)F)c2ccsc2S1
InChIInChI=1S/C12H16F3NS2/c1-8-7-10(9-3-6-17-11(9)18-8)16-5-2-4-12(13,14)15/h3,6,8,10,16H,2,4-5,7H2,1H3/t8-,10?/m0/s1
InChIKeyPFRYQBMODCOCIG-PEHGTWAWSA-N
XLogP4.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (6S)-6-methyl-N-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine?
The IUPAC name of (6S)-6-methyl-N-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine (CID 81343289) is (6S)-6-methyl-N-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine.
What is the SMILES notation for (6S)-6-methyl-N-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine?
The canonical SMILES for (6S)-6-methyl-N-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine is C[C@H]1CC(NCCCC(F)(F)F)c2ccsc2S1.
What is the InChIKey of (6S)-6-methyl-N-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine?
The InChIKey is PFRYQBMODCOCIG-PEHGTWAWSA-N. The full InChI is InChI=1S/C12H16F3NS2/c1-8-7-10(9-3-6-17-11(9)18-8)16-5-2-4-12(13,14)15/h3,6,8,10,16H,2,4-5,7H2,1H3/t8-,10?/m0/s1.
What are the key properties of (6S)-6-methyl-N-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine?
(6S)-6-methyl-N-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine has a molecular weight of 295.40 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-N-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine is sourced from PubChem (CID 81343289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).