(3aS,9aR,9bR,11aS)-1-fluoro-9a,11a-dimethyl-1,2,3,3a,6,7,9,9b,10,11-decahydroindeno[4,5-h]isothiochromene

C18H25FS — CID 91402241

IUPAC(3aS,9aR,9bR,11aS)-1-fluoro-9a,11a-dimethyl-1,2,3,3a,6,7,9,9b,10,11-decahydroindeno[4,5-h]isothiochromene
SMILESC[C@]12CSCCC1=CC=C1[C@H]2CC[C@]2(C)C(F)CC[C@@H]12
InChIInChI=1S/C18H25FS/c1-17-9-7-15-13(14(17)5-6-16(17)19)4-3-12-8-10-20-11-18(12,15)2/h3-4,14-16H,5-11H2,1-2H3/t14-,15+,16?,17-,18-/m0/s1
InChIKeySZQNXTBVSSUKGO-MPBYHJMHSA-N
MW292.46 g/mol
LogP5.16
Rot. Bonds

About (3aS,9aR,9bR,11aS)-1-fluoro-9a,11a-dimethyl-1,2,3,3a,6,7,9,9b,10,11-decahydroindeno[4,5-h]isothiochromene

(3aS,9aR,9bR,11aS)-1-fluoro-9a,11a-dimethyl-1,2,3,3a,6,7,9,9b,10,11-decahydroindeno[4,5-h]isothiochromene (PubChem CID 91402241) has the molecular formula C18H25FS and a molecular weight of 292.46 g/mol. Its IUPAC name is (3aS,9aR,9bR,11aS)-1-fluoro-9a,11a-dimethyl-1,2,3,3a,6,7,9,9b,10,11-decahydroindeno[4,5-h]isothiochromene.

Molecular Properties

Compound Name(3aS,9aR,9bR,11aS)-1-fluoro-9a,11a-dimethyl-1,2,3,3a,6,7,9,9b,10,11-decahydroindeno[4,5-h]isothiochromene
PubChem CID91402241
Molecular FormulaC18H25FS
Molecular Weight292.46 g/mol
Exact Mass292.17
IUPAC Name(3aS,9aR,9bR,11aS)-1-fluoro-9a,11a-dimethyl-1,2,3,3a,6,7,9,9b,10,11-decahydroindeno[4,5-h]isothiochromene
SMILESC[C@]12CSCCC1=CC=C1[C@H]2CC[C@]2(C)C(F)CC[C@@H]12
InChIInChI=1S/C18H25FS/c1-17-9-7-15-13(14(17)5-6-16(17)19)4-3-12-8-10-20-11-18(12,15)2/h3-4,14-16H,5-11H2,1-2H3/t14-,15+,16?,17-,18-/m0/s1
InChIKeySZQNXTBVSSUKGO-MPBYHJMHSA-N
XLogP5.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aS,9aR,9bR,11aS)-1-fluoro-9a,11a-dimethyl-1,2,3,3a,6,7,9,9b,10,11-decahydroindeno[4,5-h]isothiochromene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,9aR,9bR,11aS)-1-fluoro-9a,11a-dimethyl-1,2,3,3a,6,7,9,9b,10,11-decahydroindeno[4,5-h]isothiochromene?
The IUPAC name of (3aS,9aR,9bR,11aS)-1-fluoro-9a,11a-dimethyl-1,2,3,3a,6,7,9,9b,10,11-decahydroindeno[4,5-h]isothiochromene (CID 91402241) is (3aS,9aR,9bR,11aS)-1-fluoro-9a,11a-dimethyl-1,2,3,3a,6,7,9,9b,10,11-decahydroindeno[4,5-h]isothiochromene.
What is the SMILES notation for (3aS,9aR,9bR,11aS)-1-fluoro-9a,11a-dimethyl-1,2,3,3a,6,7,9,9b,10,11-decahydroindeno[4,5-h]isothiochromene?
The canonical SMILES for (3aS,9aR,9bR,11aS)-1-fluoro-9a,11a-dimethyl-1,2,3,3a,6,7,9,9b,10,11-decahydroindeno[4,5-h]isothiochromene is C[C@]12CSCCC1=CC=C1[C@H]2CC[C@]2(C)C(F)CC[C@@H]12.
What is the InChIKey of (3aS,9aR,9bR,11aS)-1-fluoro-9a,11a-dimethyl-1,2,3,3a,6,7,9,9b,10,11-decahydroindeno[4,5-h]isothiochromene?
The InChIKey is SZQNXTBVSSUKGO-MPBYHJMHSA-N. The full InChI is InChI=1S/C18H25FS/c1-17-9-7-15-13(14(17)5-6-16(17)19)4-3-12-8-10-20-11-18(12,15)2/h3-4,14-16H,5-11H2,1-2H3/t14-,15+,16?,17-,18-/m0/s1.
What are the key properties of (3aS,9aR,9bR,11aS)-1-fluoro-9a,11a-dimethyl-1,2,3,3a,6,7,9,9b,10,11-decahydroindeno[4,5-h]isothiochromene?
(3aS,9aR,9bR,11aS)-1-fluoro-9a,11a-dimethyl-1,2,3,3a,6,7,9,9b,10,11-decahydroindeno[4,5-h]isothiochromene has a molecular weight of 292.46 g/mol, XLogP of 5.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aR,9bR,11aS)-1-fluoro-9a,11a-dimethyl-1,2,3,3a,6,7,9,9b,10,11-decahydroindeno[4,5-h]isothiochromene is sourced from PubChem (CID 91402241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).