(4S,4aR,8aS)-4-benzyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-thiochromene

C22H24S — CID 11918891

IUPAC(4S,4aR,8aS)-4-benzyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-thiochromene
SMILESC1=C(c2ccccc2)S[C@H]2CCCC[C@@H]2[C@@H]1Cc1ccccc1
InChIInChI=1S/C22H24S/c1-3-9-17(10-4-1)15-19-16-22(18-11-5-2-6-12-18)23-21-14-8-7-13-20(19)21/h1-6,9-12,16,19-21H,7-8,13-15H2/t19-,20-,21+/m1/s1
InChIKeyDIXNQEVIOOIROG-NJYVYQBISA-N
MW320.50 g/mol
LogP6.19
Rot. Bonds3

About (4S,4aR,8aS)-4-benzyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-thiochromene

(4S,4aR,8aS)-4-benzyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-thiochromene (PubChem CID 11918891) has the molecular formula C22H24S and a molecular weight of 320.50 g/mol. Its IUPAC name is (4S,4aR,8aS)-4-benzyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-thiochromene.

Molecular Properties

Compound Name(4S,4aR,8aS)-4-benzyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-thiochromene
PubChem CID11918891
Molecular FormulaC22H24S
Molecular Weight320.50 g/mol
Exact Mass320.16
IUPAC Name(4S,4aR,8aS)-4-benzyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-thiochromene
SMILESC1=C(c2ccccc2)S[C@H]2CCCC[C@@H]2[C@@H]1Cc1ccccc1
InChIInChI=1S/C22H24S/c1-3-9-17(10-4-1)15-19-16-22(18-11-5-2-6-12-18)23-21-14-8-7-13-20(19)21/h1-6,9-12,16,19-21H,7-8,13-15H2/t19-,20-,21+/m1/s1
InChIKeyDIXNQEVIOOIROG-NJYVYQBISA-N
XLogP6.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.50
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4S,4aR,8aS)-4-benzyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-thiochromene with MolForge

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Related Compounds

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cyclopentylmethylbenzene;formamide
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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,8aS)-4-benzyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-thiochromene?
The IUPAC name of (4S,4aR,8aS)-4-benzyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-thiochromene (CID 11918891) is (4S,4aR,8aS)-4-benzyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-thiochromene.
What is the SMILES notation for (4S,4aR,8aS)-4-benzyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-thiochromene?
The canonical SMILES for (4S,4aR,8aS)-4-benzyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-thiochromene is C1=C(c2ccccc2)S[C@H]2CCCC[C@@H]2[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S,4aR,8aS)-4-benzyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-thiochromene?
The InChIKey is DIXNQEVIOOIROG-NJYVYQBISA-N. The full InChI is InChI=1S/C22H24S/c1-3-9-17(10-4-1)15-19-16-22(18-11-5-2-6-12-18)23-21-14-8-7-13-20(19)21/h1-6,9-12,16,19-21H,7-8,13-15H2/t19-,20-,21+/m1/s1.
What are the key properties of (4S,4aR,8aS)-4-benzyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-thiochromene?
(4S,4aR,8aS)-4-benzyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-thiochromene has a molecular weight of 320.50 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,8aS)-4-benzyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-thiochromene is sourced from PubChem (CID 11918891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).