1-[(3,3-dimethylcyclohexen-1-yl)methyl]-1,3-dithian-1-ium

C13H23S2+ — CID 86241907

IUPAC1-[(3,3-dimethylcyclohexen-1-yl)methyl]-1,3-dithian-1-ium
SMILESCC1(C)C=C(C[S+]2CCCSC2)CCC1
InChIInChI=1S/C13H23S2/c1-13(2)6-3-5-12(9-13)10-15-8-4-7-14-11-15/h9H,3-8,10-11H2,1-2H3/q+1
InChIKeyOWEAVBXAJKPXSM-UHFFFAOYSA-N
MW243.46 g/mol
LogP3.84
Rot. Bonds2

About 1-[(3,3-dimethylcyclohexen-1-yl)methyl]-1,3-dithian-1-ium

1-[(3,3-dimethylcyclohexen-1-yl)methyl]-1,3-dithian-1-ium (PubChem CID 86241907) has the molecular formula C13H23S2+ and a molecular weight of 243.46 g/mol. Its IUPAC name is 1-[(3,3-dimethylcyclohexen-1-yl)methyl]-1,3-dithian-1-ium.

Molecular Properties

Compound Name1-[(3,3-dimethylcyclohexen-1-yl)methyl]-1,3-dithian-1-ium
PubChem CID86241907
Molecular FormulaC13H23S2+
Molecular Weight243.46 g/mol
Exact Mass243.12
IUPAC Name1-[(3,3-dimethylcyclohexen-1-yl)methyl]-1,3-dithian-1-ium
SMILESCC1(C)C=C(C[S+]2CCCSC2)CCC1
InChIInChI=1S/C13H23S2/c1-13(2)6-3-5-12(9-13)10-15-8-4-7-14-11-15/h9H,3-8,10-11H2,1-2H3/q+1
InChIKeyOWEAVBXAJKPXSM-UHFFFAOYSA-N
XLogP3.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.46
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-dimethylcyclohexen-1-yl)methyl]-1,3-dithian-1-ium?
The IUPAC name of 1-[(3,3-dimethylcyclohexen-1-yl)methyl]-1,3-dithian-1-ium (CID 86241907) is 1-[(3,3-dimethylcyclohexen-1-yl)methyl]-1,3-dithian-1-ium.
What is the SMILES notation for 1-[(3,3-dimethylcyclohexen-1-yl)methyl]-1,3-dithian-1-ium?
The canonical SMILES for 1-[(3,3-dimethylcyclohexen-1-yl)methyl]-1,3-dithian-1-ium is CC1(C)C=C(C[S+]2CCCSC2)CCC1.
What is the InChIKey of 1-[(3,3-dimethylcyclohexen-1-yl)methyl]-1,3-dithian-1-ium?
The InChIKey is OWEAVBXAJKPXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23S2/c1-13(2)6-3-5-12(9-13)10-15-8-4-7-14-11-15/h9H,3-8,10-11H2,1-2H3/q+1.
What are the key properties of 1-[(3,3-dimethylcyclohexen-1-yl)methyl]-1,3-dithian-1-ium?
1-[(3,3-dimethylcyclohexen-1-yl)methyl]-1,3-dithian-1-ium has a molecular weight of 243.46 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-dimethylcyclohexen-1-yl)methyl]-1,3-dithian-1-ium is sourced from PubChem (CID 86241907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).