1-[(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)sulfonyl]-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane

C20H30O2S — CID 175728927

IUPAC1-[(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)sulfonyl]-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane
SMILESC=C1C2CCC(S(=O)(=O)C34CCC(C3)C(=C)C4(C)C)(C2)C1(C)C
InChIInChI=1S/C20H30O2S/c1-13-15-7-9-19(11-15,17(13,3)4)23(21,22)20-10-8-16(12-20)14(2)18(20,5)6/h15-16H,1-2,7-12H2,3-6H3
InChIKeyYBCNOWPKEHMLMF-UHFFFAOYSA-N
MW334.53 g/mol
LogP4.67
Rot. Bonds2

About 1-[(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)sulfonyl]-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane

1-[(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)sulfonyl]-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane (PubChem CID 175728927) has the molecular formula C20H30O2S and a molecular weight of 334.53 g/mol. Its IUPAC name is 1-[(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)sulfonyl]-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1-[(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)sulfonyl]-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane
PubChem CID175728927
Molecular FormulaC20H30O2S
Molecular Weight334.53 g/mol
Exact Mass334.20
IUPAC Name1-[(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)sulfonyl]-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane
SMILESC=C1C2CCC(S(=O)(=O)C34CCC(C3)C(=C)C4(C)C)(C2)C1(C)C
InChIInChI=1S/C20H30O2S/c1-13-15-7-9-19(11-15,17(13,3)4)23(21,22)20-10-8-16(12-20)14(2)18(20,5)6/h15-16H,1-2,7-12H2,3-6H3
InChIKeyYBCNOWPKEHMLMF-UHFFFAOYSA-N
XLogP4.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 54.67
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 1-[(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)sulfonyl]-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane?
The IUPAC name of 1-[(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)sulfonyl]-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane (CID 175728927) is 1-[(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)sulfonyl]-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane.
What is the SMILES notation for 1-[(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)sulfonyl]-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane?
The canonical SMILES for 1-[(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)sulfonyl]-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane is C=C1C2CCC(S(=O)(=O)C34CCC(C3)C(=C)C4(C)C)(C2)C1(C)C.
What is the InChIKey of 1-[(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)sulfonyl]-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane?
The InChIKey is YBCNOWPKEHMLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2S/c1-13-15-7-9-19(11-15,17(13,3)4)23(21,22)20-10-8-16(12-20)14(2)18(20,5)6/h15-16H,1-2,7-12H2,3-6H3.
What are the key properties of 1-[(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)sulfonyl]-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane?
1-[(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)sulfonyl]-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane has a molecular weight of 334.53 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)sulfonyl]-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane is sourced from PubChem (CID 175728927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).