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

C15H24O2S — CID 164597148

IUPAC3-methyl-2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide
SMILESCC1=CCCC(C)(C)C1CC1C(C)=CCS1(=O)=O
InChIInChI=1S/C15H24O2S/c1-11-6-5-8-15(3,4)13(11)10-14-12(2)7-9-18(14,16)17/h6-7,13-14H,5,8-10H2,1-4H3
InChIKeyVUAZXHQSDYFMTD-UHFFFAOYSA-N
MW268.42 g/mol
LogP3.50
Rot. Bonds2

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

3-methyl-2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide (PubChem CID 164597148) has the molecular formula C15H24O2S and a molecular weight of 268.42 g/mol. Its IUPAC name is 3-methyl-2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-methyl-2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide
PubChem CID164597148
Molecular FormulaC15H24O2S
Molecular Weight268.42 g/mol
Exact Mass268.15
IUPAC Name3-methyl-2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide
SMILESCC1=CCCC(C)(C)C1CC1C(C)=CCS1(=O)=O
InChIInChI=1S/C15H24O2S/c1-11-6-5-8-15(3,4)13(11)10-14-12(2)7-9-18(14,16)17/h6-7,13-14H,5,8-10H2,1-4H3
InChIKeyVUAZXHQSDYFMTD-UHFFFAOYSA-N
XLogP3.50
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 ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4,5,6,7-Pentamethyl-2lambda6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide
CID 15940005
2-Fluoro-2,3,3,4,5-pentamethyl-4,5-dihydro-1-benzothiophene 1,1-dioxide
CID 122544443
(1s,2s,3'S,5s)-4,6,6-trimethylspiro[bicyclo[3.1.1]hept-3-ene-2,2'-[1,3]dithiolane] 1',1',3'-trioxide
CID 129753505
(1s,5s)-4,6,6-Trimethylspiro[bicyclo-[3.1.1]hept-3-ene-2,2'-[1,3]dithiolane] 1',1',3',3'-tetraoxide
CID 129753567
4,6,6-Trimethylspiro[bicyclo[3.1.1]hept-3-ene-2,2'-[1,3]dithiolane] 1',3'-dioxide
CID 129753848
(1R,11S,12R)-11,12-dimethyl-2lambda6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide
CID 10331785
1,3,3,4,5,6,7-Heptamethyl-2lambda6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide
CID 21599774
2-Tert-butylsulfonyl-3-ethylbicyclo[2.2.1]hepta-2,5-diene
CID 21609430
2-But-3-enyl-3-tert-butylsulfonylbicyclo[2.2.1]hepta-2,5-diene
CID 21609431
7,7-dimethyl-3,4,5,6-tetrahydro-1H-2-benzothiophene 2,2-dioxide
CID 11745672
3-Methyl-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide
CID 14968907
7,7-dimethyl-4,5,6,7a-tetrahydro-1H-2-benzothiophene 2,2-dioxide
CID 15135753

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide?
The IUPAC name of 3-methyl-2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide (CID 164597148) is 3-methyl-2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 3-methyl-2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 3-methyl-2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide is CC1=CCCC(C)(C)C1CC1C(C)=CCS1(=O)=O.
What is the InChIKey of 3-methyl-2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide?
The InChIKey is VUAZXHQSDYFMTD-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/h6-7,13-14H,5,8-10H2,1-4H3.
What are the key properties of 3-methyl-2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide?
3-methyl-2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide has a molecular weight of 268.42 g/mol, XLogP of 3.50, 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-trimethylcyclohex-2-en-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 164597148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).