3a-benzhydryl-6a-(1,1,1-trifluoropropan-2-ylsulfanyl)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan

C23H25F3OS — CID 139984039

IUPAC3a-benzhydryl-6a-(1,1,1-trifluoropropan-2-ylsulfanyl)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan
SMILESCC(SC12CCCC1(C(c1ccccc1)c1ccccc1)CCO2)C(F)(F)F
InChIInChI=1S/C23H25F3OS/c1-17(23(24,25)26)28-22-14-8-13-21(22,15-16-27-22)20(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12,17,20H,8,13-16H2,1H3
InChIKeySISUBNAFUJBYJU-UHFFFAOYSA-N
MW406.51 g/mol
LogP6.79
Rot. Bonds5

About 3a-benzhydryl-6a-(1,1,1-trifluoropropan-2-ylsulfanyl)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan

3a-benzhydryl-6a-(1,1,1-trifluoropropan-2-ylsulfanyl)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan (PubChem CID 139984039) has the molecular formula C23H25F3OS and a molecular weight of 406.51 g/mol. Its IUPAC name is 3a-benzhydryl-6a-(1,1,1-trifluoropropan-2-ylsulfanyl)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan.

Molecular Properties

Compound Name3a-benzhydryl-6a-(1,1,1-trifluoropropan-2-ylsulfanyl)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan
PubChem CID139984039
Molecular FormulaC23H25F3OS
Molecular Weight406.51 g/mol
Exact Mass406.16
IUPAC Name3a-benzhydryl-6a-(1,1,1-trifluoropropan-2-ylsulfanyl)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan
SMILESCC(SC12CCCC1(C(c1ccccc1)c1ccccc1)CCO2)C(F)(F)F
InChIInChI=1S/C23H25F3OS/c1-17(23(24,25)26)28-22-14-8-13-21(22,15-16-27-22)20(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12,17,20H,8,13-16H2,1H3
InChIKeySISUBNAFUJBYJU-UHFFFAOYSA-N
XLogP6.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3a-benzhydryl-6a-(1,1,1-trifluoropropan-2-ylsulfanyl)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan?
The IUPAC name of 3a-benzhydryl-6a-(1,1,1-trifluoropropan-2-ylsulfanyl)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan (CID 139984039) is 3a-benzhydryl-6a-(1,1,1-trifluoropropan-2-ylsulfanyl)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan.
What is the SMILES notation for 3a-benzhydryl-6a-(1,1,1-trifluoropropan-2-ylsulfanyl)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan?
The canonical SMILES for 3a-benzhydryl-6a-(1,1,1-trifluoropropan-2-ylsulfanyl)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan is CC(SC12CCCC1(C(c1ccccc1)c1ccccc1)CCO2)C(F)(F)F.
What is the InChIKey of 3a-benzhydryl-6a-(1,1,1-trifluoropropan-2-ylsulfanyl)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan?
The InChIKey is SISUBNAFUJBYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3OS/c1-17(23(24,25)26)28-22-14-8-13-21(22,15-16-27-22)20(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12,17,20H,8,13-16H2,1H3.
What are the key properties of 3a-benzhydryl-6a-(1,1,1-trifluoropropan-2-ylsulfanyl)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan?
3a-benzhydryl-6a-(1,1,1-trifluoropropan-2-ylsulfanyl)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan has a molecular weight of 406.51 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-benzhydryl-6a-(1,1,1-trifluoropropan-2-ylsulfanyl)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan is sourced from PubChem (CID 139984039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).