(3S,4aR,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene

C15H20S — CID 11905188

IUPAC(3S,4aR,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene
SMILESc1ccc([C@@H]2C[C@H]3CCCC[C@@H]3CS2)cc1
InChIInChI=1S/C15H20S/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15/h1-3,6-7,13-15H,4-5,8-11H2/t13-,14-,15+/m1/s1
InChIKeySPTMFIPYPRDMRH-KFWWJZLASA-N
MW232.39 g/mol
LogP4.67
Rot. Bonds1

About (3S,4aR,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene

(3S,4aR,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene (PubChem CID 11905188) has the molecular formula C15H20S and a molecular weight of 232.39 g/mol. Its IUPAC name is (3S,4aR,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene.

Molecular Properties

Compound Name(3S,4aR,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene
PubChem CID11905188
Molecular FormulaC15H20S
Molecular Weight232.39 g/mol
Exact Mass232.13
IUPAC Name(3S,4aR,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene
SMILESc1ccc([C@@H]2C[C@H]3CCCC[C@@H]3CS2)cc1
InChIInChI=1S/C15H20S/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15/h1-3,6-7,13-15H,4-5,8-11H2/t13-,14-,15+/m1/s1
InChIKeySPTMFIPYPRDMRH-KFWWJZLASA-N
XLogP4.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3S,4aR,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene with MolForge

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Related Compounds

(1S,3aR,7aS)-1-phenyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
CID 7115008
(2S,4aR,8aS)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene
CID 11864427
(2S,6S)-2,6-diphenylthiane
CID 7065629
(3S,4aS,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 124806552
2,6-diphenyl-1,4-dithiane
CID 15501260
cyclopentylbenzene;iron
CID 158512704
2-[3-(thiiran-2-yl)phenyl]thiirane
CID 18410104
3,5-diphenylthiolan-2-ol
CID 144931057
(4R,5R)-2-cyclohexyl-4,5-diphenylimidazolidine
CID 69477253
9,10-diphenyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 140505234
CID 159076923
CID 159076923
9-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)carbazole
CID 91143240

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene?
The IUPAC name of (3S,4aR,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene (CID 11905188) is (3S,4aR,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene.
What is the SMILES notation for (3S,4aR,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene?
The canonical SMILES for (3S,4aR,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene is c1ccc([C@@H]2C[C@H]3CCCC[C@@H]3CS2)cc1.
What is the InChIKey of (3S,4aR,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene?
The InChIKey is SPTMFIPYPRDMRH-KFWWJZLASA-N. The full InChI is InChI=1S/C15H20S/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15/h1-3,6-7,13-15H,4-5,8-11H2/t13-,14-,15+/m1/s1.
What are the key properties of (3S,4aR,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene?
(3S,4aR,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene has a molecular weight of 232.39 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene is sourced from PubChem (CID 11905188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).