(3aS,3bS,9aS,9bS,11aS)-9a,11a-dimethyl-9-prop-2-enyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene

C21H30S — CID 66709377

IUPAC(3aS,3bS,9aS,9bS,11aS)-9a,11a-dimethyl-9-prop-2-enyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene
SMILESC=CCC1=CCSC2=CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@@]12C
InChIInChI=1S/C21H30S/c1-4-6-15-11-14-22-19-9-8-16-17-7-5-12-20(17,2)13-10-18(16)21(15,19)3/h4,9,11,16-18H,1,5-8,10,12-14H2,2-3H3/t16-,17-,18-,20-,21+/m0/s1
InChIKeyJFPQCHMROQCDLW-OAGDOXAWSA-N
MW314.54 g/mol
LogP6.36
Rot. Bonds2

About (3aS,3bS,9aS,9bS,11aS)-9a,11a-dimethyl-9-prop-2-enyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene

(3aS,3bS,9aS,9bS,11aS)-9a,11a-dimethyl-9-prop-2-enyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene (PubChem CID 66709377) has the molecular formula C21H30S and a molecular weight of 314.54 g/mol. Its IUPAC name is (3aS,3bS,9aS,9bS,11aS)-9a,11a-dimethyl-9-prop-2-enyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene.

Molecular Properties

Compound Name(3aS,3bS,9aS,9bS,11aS)-9a,11a-dimethyl-9-prop-2-enyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene
PubChem CID66709377
Molecular FormulaC21H30S
Molecular Weight314.54 g/mol
Exact Mass314.21
IUPAC Name(3aS,3bS,9aS,9bS,11aS)-9a,11a-dimethyl-9-prop-2-enyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene
SMILESC=CCC1=CCSC2=CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@@]12C
InChIInChI=1S/C21H30S/c1-4-6-15-11-14-22-19-9-8-16-17-7-5-12-20(17,2)13-10-18(16)21(15,19)3/h4,9,11,16-18H,1,5-8,10,12-14H2,2-3H3/t16-,17-,18-,20-,21+/m0/s1
InChIKeyJFPQCHMROQCDLW-OAGDOXAWSA-N
XLogP6.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.54
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,3bS,9aS,9bS,11aS)-9a,11a-dimethyl-9-prop-2-enyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aS,9bS,11aS)-9a,11a-dimethyl-9-prop-2-enyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene?
The IUPAC name of (3aS,3bS,9aS,9bS,11aS)-9a,11a-dimethyl-9-prop-2-enyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene (CID 66709377) is (3aS,3bS,9aS,9bS,11aS)-9a,11a-dimethyl-9-prop-2-enyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene.
What is the SMILES notation for (3aS,3bS,9aS,9bS,11aS)-9a,11a-dimethyl-9-prop-2-enyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene?
The canonical SMILES for (3aS,3bS,9aS,9bS,11aS)-9a,11a-dimethyl-9-prop-2-enyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene is C=CCC1=CCSC2=CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@@]12C.
What is the InChIKey of (3aS,3bS,9aS,9bS,11aS)-9a,11a-dimethyl-9-prop-2-enyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene?
The InChIKey is JFPQCHMROQCDLW-OAGDOXAWSA-N. The full InChI is InChI=1S/C21H30S/c1-4-6-15-11-14-22-19-9-8-16-17-7-5-12-20(17,2)13-10-18(16)21(15,19)3/h4,9,11,16-18H,1,5-8,10,12-14H2,2-3H3/t16-,17-,18-,20-,21+/m0/s1.
What are the key properties of (3aS,3bS,9aS,9bS,11aS)-9a,11a-dimethyl-9-prop-2-enyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene?
(3aS,3bS,9aS,9bS,11aS)-9a,11a-dimethyl-9-prop-2-enyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene has a molecular weight of 314.54 g/mol, XLogP of 6.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aS,9bS,11aS)-9a,11a-dimethyl-9-prop-2-enyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene is sourced from PubChem (CID 66709377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).