(3aS,7S,7aS)-3a,7-dimethyl-3-[(2R)-4-methylsulfanylbutan-2-yl]-1,4,5,6,7,7a-hexahydroindene

C16H28S — CID 59087057

IUPAC(3aS,7S,7aS)-3a,7-dimethyl-3-[(2R)-4-methylsulfanylbutan-2-yl]-1,4,5,6,7,7a-hexahydroindene
SMILESCSCC[C@@H](C)C1=CC[C@H]2[C@@H](C)CCC[C@]12C
InChIInChI=1S/C16H28S/c1-12-6-5-10-16(3)14(12)7-8-15(16)13(2)9-11-17-4/h8,12-14H,5-7,9-11H2,1-4H3/t12-,13+,14-,16-/m0/s1
InChIKeyUAFHIALRDWFVBH-FQLMCAECSA-N
MW252.47 g/mol
LogP5.15
Rot. Bonds4

About (3aS,7S,7aS)-3a,7-dimethyl-3-[(2R)-4-methylsulfanylbutan-2-yl]-1,4,5,6,7,7a-hexahydroindene

(3aS,7S,7aS)-3a,7-dimethyl-3-[(2R)-4-methylsulfanylbutan-2-yl]-1,4,5,6,7,7a-hexahydroindene (PubChem CID 59087057) has the molecular formula C16H28S and a molecular weight of 252.47 g/mol. Its IUPAC name is (3aS,7S,7aS)-3a,7-dimethyl-3-[(2R)-4-methylsulfanylbutan-2-yl]-1,4,5,6,7,7a-hexahydroindene.

Molecular Properties

Compound Name(3aS,7S,7aS)-3a,7-dimethyl-3-[(2R)-4-methylsulfanylbutan-2-yl]-1,4,5,6,7,7a-hexahydroindene
PubChem CID59087057
Molecular FormulaC16H28S
Molecular Weight252.47 g/mol
Exact Mass252.19
IUPAC Name(3aS,7S,7aS)-3a,7-dimethyl-3-[(2R)-4-methylsulfanylbutan-2-yl]-1,4,5,6,7,7a-hexahydroindene
SMILESCSCC[C@@H](C)C1=CC[C@H]2[C@@H](C)CCC[C@]12C
InChIInChI=1S/C16H28S/c1-12-6-5-10-16(3)14(12)7-8-15(16)13(2)9-11-17-4/h8,12-14H,5-7,9-11H2,1-4H3/t12-,13+,14-,16-/m0/s1
InChIKeyUAFHIALRDWFVBH-FQLMCAECSA-N
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.47
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aS,7S,7aS)-3a,7-dimethyl-3-[(2R)-4-methylsulfanylbutan-2-yl]-1,4,5,6,7,7a-hexahydroindene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[(3aS,4R,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol
CID 118545539
6-[(4S,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol
CID 54513298
1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 18736936
(3S)-3-[(4S,7aS)-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal
CID 89258183
(3aR,4S,7aS)-7a-methyl-1-[(2S)-pent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 59910671
[(4S,7aS)-1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate
CID 143727779
(3aR,4S,7aS)-1-[(2S)-1-(2,2-dimethylpropoxy)propan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 70880079
(3aR,4S,7aS)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 100993420
(3aR,4S,7aS)-1-[(2S)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 59910670
(2S)-2-[(3aR,4S,7aS)-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal
CID 88923566
(3aR,4S,7aS)-1-[(2R)-6-ethyl-6-hydroxyoct-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 57052584
3-(7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl)butanal
CID 90945429

Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aS)-3a,7-dimethyl-3-[(2R)-4-methylsulfanylbutan-2-yl]-1,4,5,6,7,7a-hexahydroindene?
The IUPAC name of (3aS,7S,7aS)-3a,7-dimethyl-3-[(2R)-4-methylsulfanylbutan-2-yl]-1,4,5,6,7,7a-hexahydroindene (CID 59087057) is (3aS,7S,7aS)-3a,7-dimethyl-3-[(2R)-4-methylsulfanylbutan-2-yl]-1,4,5,6,7,7a-hexahydroindene.
What is the SMILES notation for (3aS,7S,7aS)-3a,7-dimethyl-3-[(2R)-4-methylsulfanylbutan-2-yl]-1,4,5,6,7,7a-hexahydroindene?
The canonical SMILES for (3aS,7S,7aS)-3a,7-dimethyl-3-[(2R)-4-methylsulfanylbutan-2-yl]-1,4,5,6,7,7a-hexahydroindene is CSCC[C@@H](C)C1=CC[C@H]2[C@@H](C)CCC[C@]12C.
What is the InChIKey of (3aS,7S,7aS)-3a,7-dimethyl-3-[(2R)-4-methylsulfanylbutan-2-yl]-1,4,5,6,7,7a-hexahydroindene?
The InChIKey is UAFHIALRDWFVBH-FQLMCAECSA-N. The full InChI is InChI=1S/C16H28S/c1-12-6-5-10-16(3)14(12)7-8-15(16)13(2)9-11-17-4/h8,12-14H,5-7,9-11H2,1-4H3/t12-,13+,14-,16-/m0/s1.
What are the key properties of (3aS,7S,7aS)-3a,7-dimethyl-3-[(2R)-4-methylsulfanylbutan-2-yl]-1,4,5,6,7,7a-hexahydroindene?
(3aS,7S,7aS)-3a,7-dimethyl-3-[(2R)-4-methylsulfanylbutan-2-yl]-1,4,5,6,7,7a-hexahydroindene has a molecular weight of 252.47 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aS)-3a,7-dimethyl-3-[(2R)-4-methylsulfanylbutan-2-yl]-1,4,5,6,7,7a-hexahydroindene is sourced from PubChem (CID 59087057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).