2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2-methylthiane

C18H30S — CID 164584830

IUPAC2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2-methylthiane
SMILESC[C@@H]1CCC=C2CC[C@@H](C3(C)CCCCS3)C[C@]21C
InChIInChI=1S/C18H30S/c1-14-7-6-8-15-9-10-16(13-17(14,15)2)18(3)11-4-5-12-19-18/h8,14,16H,4-7,9-13H2,1-3H3/t14-,16-,17+,18?/m1/s1
InChIKeyUMOZMGUGPFUMJM-NAZJXLNTSA-N
MW278.50 g/mol
LogP5.82
Rot. Bonds1

About 2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2-methylthiane

2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2-methylthiane (PubChem CID 164584830) has the molecular formula C18H30S and a molecular weight of 278.50 g/mol. Its IUPAC name is 2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2-methylthiane.

Molecular Properties

Compound Name2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2-methylthiane
PubChem CID164584830
Molecular FormulaC18H30S
Molecular Weight278.50 g/mol
Exact Mass278.21
IUPAC Name2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2-methylthiane
SMILESC[C@@H]1CCC=C2CC[C@@H](C3(C)CCCCS3)C[C@]21C
InChIInChI=1S/C18H30S/c1-14-7-6-8-15-9-10-16(13-17(14,15)2)18(3)11-4-5-12-19-18/h8,14,16H,4-7,9-13H2,1-3H3/t14-,16-,17+,18?/m1/s1
InChIKeyUMOZMGUGPFUMJM-NAZJXLNTSA-N
XLogP5.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.50
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2-methylthiane 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

(8S,10R,13S,14S)-17-(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-1,2,3,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene
CID 67933327
CID 178269966
CID 178269966
CID 178270023
CID 178270023
4,8-Dibutylidene-2-thiaadamantane
CID 6428490
2-[1-Methyl-2-(2,6,6-trimethylcyclohex-2-enyl)vinyl][1,3]dithiane
CID 5370865
2-[(6,6-Dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,3-dithiane
CID 20467567
6-[4-(4-methylcyclohexyl)cyclohexyl]-3,4-dihydro-2H-thiopyran
CID 21363207
(3aS,7S,7aS)-3-[(2R)-4-tert-butylsulfanylbutan-2-yl]-3a,7-dimethyl-1,4,5,6,7,7a-hexahydroindene
CID 58783150
(3aS,7S,7aS)-3a,7-dimethyl-3-[(2R)-4-methylsulfanylbutan-2-yl]-1,4,5,6,7,7a-hexahydroindene
CID 59087057
3-methyl-4-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]thiane
CID 59390138
(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
(8S,10R,13S,14S)-13-methyl-10-(2-methylsulfanylethyl)-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 67741696

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2-methylthiane?
The IUPAC name of 2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2-methylthiane (CID 164584830) is 2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2-methylthiane.
What is the SMILES notation for 2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2-methylthiane?
The canonical SMILES for 2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2-methylthiane is C[C@@H]1CCC=C2CC[C@@H](C3(C)CCCCS3)C[C@]21C.
What is the InChIKey of 2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2-methylthiane?
The InChIKey is UMOZMGUGPFUMJM-NAZJXLNTSA-N. The full InChI is InChI=1S/C18H30S/c1-14-7-6-8-15-9-10-16(13-17(14,15)2)18(3)11-4-5-12-19-18/h8,14,16H,4-7,9-13H2,1-3H3/t14-,16-,17+,18?/m1/s1.
What are the key properties of 2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2-methylthiane?
2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2-methylthiane has a molecular weight of 278.50 g/mol, XLogP of 5.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2-methylthiane is sourced from PubChem (CID 164584830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).