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

C16H26S — CID 164584813

IUPAC2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2-methylthietane
SMILESC[C@@H]1CCC=C2CC[C@@H](C3(C)CCS3)C[C@]21C
InChIInChI=1S/C16H26S/c1-12-5-4-6-13-7-8-14(11-15(12,13)2)16(3)9-10-17-16/h6,12,14H,4-5,7-11H2,1-3H3/t12-,14-,15+,16?/m1/s1
InChIKeyYCURAZWSGPFOOR-SLHHOWHOSA-N
MW250.45 g/mol
LogP5.04
Rot. Bonds1

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

2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2-methylthietane (PubChem CID 164584813) has the molecular formula C16H26S and a molecular weight of 250.45 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-methylthietane.

Molecular Properties

Compound Name2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2-methylthietane
PubChem CID164584813
Molecular FormulaC16H26S
Molecular Weight250.45 g/mol
Exact Mass250.18
IUPAC Name2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2-methylthietane
SMILESC[C@@H]1CCC=C2CC[C@@H](C3(C)CCS3)C[C@]21C
InChIInChI=1S/C16H26S/c1-12-5-4-6-13-7-8-14(11-15(12,13)2)16(3)9-10-17-16/h6,12,14H,4-5,7-11H2,1-3H3/t12-,14-,15+,16?/m1/s1
InChIKeyYCURAZWSGPFOOR-SLHHOWHOSA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.45
LogP ≤ 55.04
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-methylthietane with MolForge

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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-methylthietane?
The IUPAC name of 2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2-methylthietane (CID 164584813) is 2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2-methylthietane.
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-methylthietane?
The canonical SMILES for 2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2-methylthietane is C[C@@H]1CCC=C2CC[C@@H](C3(C)CCS3)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-methylthietane?
The InChIKey is YCURAZWSGPFOOR-SLHHOWHOSA-N. The full InChI is InChI=1S/C16H26S/c1-12-5-4-6-13-7-8-14(11-15(12,13)2)16(3)9-10-17-16/h6,12,14H,4-5,7-11H2,1-3H3/t12-,14-,15+,16?/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-methylthietane?
2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2-methylthietane has a molecular weight of 250.45 g/mol, XLogP of 5.04, 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-methylthietane is sourced from PubChem (CID 164584813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).