(4aR,8aS)-8a-(2,4-difluorophenyl)-3,4,4a,5,6,8-hexahydro-1H-thiopyrano[3,4-c]pyran

C14H16F2OS — CID 71283137

IUPAC(4aR,8aS)-8a-(2,4-difluorophenyl)-3,4,4a,5,6,8-hexahydro-1H-thiopyrano[3,4-c]pyran
SMILESFc1ccc([C@]23COCC[C@@H]2CCSC3)c(F)c1
InChIInChI=1S/C14H16F2OS/c15-11-1-2-12(13(16)7-11)14-8-17-5-3-10(14)4-6-18-9-14/h1-2,7,10H,3-6,8-9H2/t10-,14+/m1/s1
InChIKeyPKLKLHSFCGFXMH-YGRLFVJLSA-N
MW270.34 g/mol
LogP3.38
Rot. Bonds1

About (4aR,8aS)-8a-(2,4-difluorophenyl)-3,4,4a,5,6,8-hexahydro-1H-thiopyrano[3,4-c]pyran

(4aR,8aS)-8a-(2,4-difluorophenyl)-3,4,4a,5,6,8-hexahydro-1H-thiopyrano[3,4-c]pyran (PubChem CID 71283137) has the molecular formula C14H16F2OS and a molecular weight of 270.34 g/mol. Its IUPAC name is (4aR,8aS)-8a-(2,4-difluorophenyl)-3,4,4a,5,6,8-hexahydro-1H-thiopyrano[3,4-c]pyran.

Molecular Properties

Compound Name(4aR,8aS)-8a-(2,4-difluorophenyl)-3,4,4a,5,6,8-hexahydro-1H-thiopyrano[3,4-c]pyran
PubChem CID71283137
Molecular FormulaC14H16F2OS
Molecular Weight270.34 g/mol
Exact Mass270.09
IUPAC Name(4aR,8aS)-8a-(2,4-difluorophenyl)-3,4,4a,5,6,8-hexahydro-1H-thiopyrano[3,4-c]pyran
SMILESFc1ccc([C@]23COCC[C@@H]2CCSC3)c(F)c1
InChIInChI=1S/C14H16F2OS/c15-11-1-2-12(13(16)7-11)14-8-17-5-3-10(14)4-6-18-9-14/h1-2,7,10H,3-6,8-9H2/t10-,14+/m1/s1
InChIKeyPKLKLHSFCGFXMH-YGRLFVJLSA-N
XLogP3.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,8aS)-8a-(2,4-difluorophenyl)-3,4,4a,5,6,8-hexahydro-1H-thiopyrano[3,4-c]pyran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-8a-(2,4-difluorophenyl)-3,4,4a,5,6,8-hexahydro-1H-thiopyrano[3,4-c]pyran?
The IUPAC name of (4aR,8aS)-8a-(2,4-difluorophenyl)-3,4,4a,5,6,8-hexahydro-1H-thiopyrano[3,4-c]pyran (CID 71283137) is (4aR,8aS)-8a-(2,4-difluorophenyl)-3,4,4a,5,6,8-hexahydro-1H-thiopyrano[3,4-c]pyran.
What is the SMILES notation for (4aR,8aS)-8a-(2,4-difluorophenyl)-3,4,4a,5,6,8-hexahydro-1H-thiopyrano[3,4-c]pyran?
The canonical SMILES for (4aR,8aS)-8a-(2,4-difluorophenyl)-3,4,4a,5,6,8-hexahydro-1H-thiopyrano[3,4-c]pyran is Fc1ccc([C@]23COCC[C@@H]2CCSC3)c(F)c1.
What is the InChIKey of (4aR,8aS)-8a-(2,4-difluorophenyl)-3,4,4a,5,6,8-hexahydro-1H-thiopyrano[3,4-c]pyran?
The InChIKey is PKLKLHSFCGFXMH-YGRLFVJLSA-N. The full InChI is InChI=1S/C14H16F2OS/c15-11-1-2-12(13(16)7-11)14-8-17-5-3-10(14)4-6-18-9-14/h1-2,7,10H,3-6,8-9H2/t10-,14+/m1/s1.
What are the key properties of (4aR,8aS)-8a-(2,4-difluorophenyl)-3,4,4a,5,6,8-hexahydro-1H-thiopyrano[3,4-c]pyran?
(4aR,8aS)-8a-(2,4-difluorophenyl)-3,4,4a,5,6,8-hexahydro-1H-thiopyrano[3,4-c]pyran has a molecular weight of 270.34 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-8a-(2,4-difluorophenyl)-3,4,4a,5,6,8-hexahydro-1H-thiopyrano[3,4-c]pyran is sourced from PubChem (CID 71283137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).