3-methyl-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide

C15H24O2S — CID 14968907

IUPAC3-methyl-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide
SMILESCC1=CCS(=O)(=O)C1CC1=C(C)CCCC1(C)C
InChIInChI=1S/C15H24O2S/c1-11-6-5-8-15(3,4)13(11)10-14-12(2)7-9-18(14,16)17/h7,14H,5-6,8-10H2,1-4H3
InChIKeyPWMPTYYDAQYODJ-UHFFFAOYSA-N
MW268.42 g/mol
LogP3.65
Rot. Bonds2

About 3-methyl-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide

3-methyl-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide (PubChem CID 14968907) has the molecular formula C15H24O2S and a molecular weight of 268.42 g/mol. Its IUPAC name is 3-methyl-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-methyl-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide
PubChem CID14968907
Molecular FormulaC15H24O2S
Molecular Weight268.42 g/mol
Exact Mass268.15
IUPAC Name3-methyl-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide
SMILESCC1=CCS(=O)(=O)C1CC1=C(C)CCCC1(C)C
InChIInChI=1S/C15H24O2S/c1-11-6-5-8-15(3,4)13(11)10-14-12(2)7-9-18(14,16)17/h7,14H,5-6,8-10H2,1-4H3
InChIKeyPWMPTYYDAQYODJ-UHFFFAOYSA-N
XLogP3.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.42
LogP ≤ 53.65
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 3-methyl-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide?
The IUPAC name of 3-methyl-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide (CID 14968907) is 3-methyl-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 3-methyl-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 3-methyl-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide is CC1=CCS(=O)(=O)C1CC1=C(C)CCCC1(C)C.
What is the InChIKey of 3-methyl-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide?
The InChIKey is PWMPTYYDAQYODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2S/c1-11-6-5-8-15(3,4)13(11)10-14-12(2)7-9-18(14,16)17/h7,14H,5-6,8-10H2,1-4H3.
What are the key properties of 3-methyl-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide?
3-methyl-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide has a molecular weight of 268.42 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 14968907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).