2-methyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-1,3-dithiolane

C15H26S2 — CID 10934543

IUPAC2-methyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-1,3-dithiolane
SMILESCC1=CCC[C@@H](C)[C@]1(C)CCC1(C)SCCS1
InChIInChI=1S/C15H26S2/c1-12-6-5-7-13(2)14(12,3)8-9-15(4)16-10-11-17-15/h6,13H,5,7-11H2,1-4H3/t13-,14-/m1/s1
InChIKeyFWEMWYWRQWEPRH-ZIAGYGMSSA-N
MW270.51 g/mol
LogP5.35
Rot. Bonds3

About 2-methyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-1,3-dithiolane

2-methyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-1,3-dithiolane (PubChem CID 10934543) has the molecular formula C15H26S2 and a molecular weight of 270.51 g/mol. Its IUPAC name is 2-methyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-1,3-dithiolane.

Molecular Properties

Compound Name2-methyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-1,3-dithiolane
PubChem CID10934543
Molecular FormulaC15H26S2
Molecular Weight270.51 g/mol
Exact Mass270.15
IUPAC Name2-methyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-1,3-dithiolane
SMILESCC1=CCC[C@@H](C)[C@]1(C)CCC1(C)SCCS1
InChIInChI=1S/C15H26S2/c1-12-6-5-7-13(2)14(12,3)8-9-15(4)16-10-11-17-15/h6,13H,5,7-11H2,1-4H3/t13-,14-/m1/s1
InChIKeyFWEMWYWRQWEPRH-ZIAGYGMSSA-N
XLogP5.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.51
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-1,3-dithiolane?
The IUPAC name of 2-methyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-1,3-dithiolane (CID 10934543) is 2-methyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-1,3-dithiolane.
What is the SMILES notation for 2-methyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-1,3-dithiolane?
The canonical SMILES for 2-methyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-1,3-dithiolane is CC1=CCC[C@@H](C)[C@]1(C)CCC1(C)SCCS1.
What is the InChIKey of 2-methyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-1,3-dithiolane?
The InChIKey is FWEMWYWRQWEPRH-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H26S2/c1-12-6-5-7-13(2)14(12,3)8-9-15(4)16-10-11-17-15/h6,13H,5,7-11H2,1-4H3/t13-,14-/m1/s1.
What are the key properties of 2-methyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-1,3-dithiolane?
2-methyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-1,3-dithiolane has a molecular weight of 270.51 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-1,3-dithiolane is sourced from PubChem (CID 10934543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).