(3R,4aR,6aS,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]thiochromene

C20H36S — CID 102115719

IUPAC(3R,4aR,6aS,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]thiochromene
SMILESCC[C@]1(C)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)S1
InChIInChI=1S/C20H36S/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h15-16H,7-14H2,1-6H3/t15-,16+,18+,19-,20+/m0/s1
InChIKeySTHFFOIEEXHQTN-GRLGQGAKSA-N
MW308.58 g/mol
LogP6.68
Rot. Bonds1

About (3R,4aR,6aS,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]thiochromene

(3R,4aR,6aS,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]thiochromene (PubChem CID 102115719) has the molecular formula C20H36S and a molecular weight of 308.58 g/mol. Its IUPAC name is (3R,4aR,6aS,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]thiochromene.

Molecular Properties

Compound Name(3R,4aR,6aS,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]thiochromene
PubChem CID102115719
Molecular FormulaC20H36S
Molecular Weight308.58 g/mol
Exact Mass308.25
IUPAC Name(3R,4aR,6aS,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]thiochromene
SMILESCC[C@]1(C)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)S1
InChIInChI=1S/C20H36S/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h15-16H,7-14H2,1-6H3/t15-,16+,18+,19-,20+/m0/s1
InChIKeySTHFFOIEEXHQTN-GRLGQGAKSA-N
XLogP6.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.58
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3R,4aR,6aS,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]thiochromene 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 (3R,4aR,6aS,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]thiochromene?
The IUPAC name of (3R,4aR,6aS,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]thiochromene (CID 102115719) is (3R,4aR,6aS,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]thiochromene.
What is the SMILES notation for (3R,4aR,6aS,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]thiochromene?
The canonical SMILES for (3R,4aR,6aS,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]thiochromene is CC[C@]1(C)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)S1.
What is the InChIKey of (3R,4aR,6aS,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]thiochromene?
The InChIKey is STHFFOIEEXHQTN-GRLGQGAKSA-N. The full InChI is InChI=1S/C20H36S/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h15-16H,7-14H2,1-6H3/t15-,16+,18+,19-,20+/m0/s1.
What are the key properties of (3R,4aR,6aS,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]thiochromene?
(3R,4aR,6aS,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]thiochromene has a molecular weight of 308.58 g/mol, XLogP of 6.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,6aS,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]thiochromene is sourced from PubChem (CID 102115719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).