2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]-1,3-dithiolane

C15H24S2 — CID 134938118

IUPAC2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]-1,3-dithiolane
SMILESCC1=CCCC(C)(C)C1/C=C/C1(C)SCCS1
InChIInChI=1S/C15H24S2/c1-12-6-5-8-14(2,3)13(12)7-9-15(4)16-10-11-17-15/h6-7,9,13H,5,8,10-11H2,1-4H3/b9-7+
InChIKeyCUYHBWLRXFSPSN-VQHVLOKHSA-N
MW268.49 g/mol
LogP5.12
Rot. Bonds2

About 2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]-1,3-dithiolane

2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]-1,3-dithiolane (PubChem CID 134938118) has the molecular formula C15H24S2 and a molecular weight of 268.49 g/mol. Its IUPAC name is 2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]-1,3-dithiolane.

Molecular Properties

Compound Name2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]-1,3-dithiolane
PubChem CID134938118
Molecular FormulaC15H24S2
Molecular Weight268.49 g/mol
Exact Mass268.13
IUPAC Name2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]-1,3-dithiolane
SMILESCC1=CCCC(C)(C)C1/C=C/C1(C)SCCS1
InChIInChI=1S/C15H24S2/c1-12-6-5-8-14(2,3)13(12)7-9-15(4)16-10-11-17-15/h6-7,9,13H,5,8,10-11H2,1-4H3/b9-7+
InChIKeyCUYHBWLRXFSPSN-VQHVLOKHSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.49
LogP ≤ 55.12
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-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]-1,3-dithiolane?
The IUPAC name of 2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]-1,3-dithiolane (CID 134938118) is 2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]-1,3-dithiolane.
What is the SMILES notation for 2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]-1,3-dithiolane?
The canonical SMILES for 2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]-1,3-dithiolane is CC1=CCCC(C)(C)C1/C=C/C1(C)SCCS1.
What is the InChIKey of 2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]-1,3-dithiolane?
The InChIKey is CUYHBWLRXFSPSN-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H24S2/c1-12-6-5-8-14(2,3)13(12)7-9-15(4)16-10-11-17-15/h6-7,9,13H,5,8,10-11H2,1-4H3/b9-7+.
What are the key properties of 2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]-1,3-dithiolane?
2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]-1,3-dithiolane has a molecular weight of 268.49 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]-1,3-dithiolane is sourced from PubChem (CID 134938118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).