1-ethenyl-2,5,5-trimethyl-3-propa-1,2-dienylsulfonylcyclohexene

C14H20O2S — CID 10037876

IUPAC1-ethenyl-2,5,5-trimethyl-3-propa-1,2-dienylsulfonylcyclohexene
SMILESC=C=CS(=O)(=O)C1CC(C)(C)CC(C=C)=C1C
InChIInChI=1S/C14H20O2S/c1-6-8-17(15,16)13-10-14(4,5)9-12(7-2)11(13)3/h7-8,13H,1-2,9-10H2,3-5H3
InChIKeyAJRXFBSYZCSLNK-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.39
Rot. Bonds3

About 1-ethenyl-2,5,5-trimethyl-3-propa-1,2-dienylsulfonylcyclohexene

1-ethenyl-2,5,5-trimethyl-3-propa-1,2-dienylsulfonylcyclohexene (PubChem CID 10037876) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-ethenyl-2,5,5-trimethyl-3-propa-1,2-dienylsulfonylcyclohexene.

Molecular Properties

Compound Name1-ethenyl-2,5,5-trimethyl-3-propa-1,2-dienylsulfonylcyclohexene
PubChem CID10037876
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name1-ethenyl-2,5,5-trimethyl-3-propa-1,2-dienylsulfonylcyclohexene
SMILESC=C=CS(=O)(=O)C1CC(C)(C)CC(C=C)=C1C
InChIInChI=1S/C14H20O2S/c1-6-8-17(15,16)13-10-14(4,5)9-12(7-2)11(13)3/h7-8,13H,1-2,9-10H2,3-5H3
InChIKeyAJRXFBSYZCSLNK-UHFFFAOYSA-N
XLogP3.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-2,5,5-trimethyl-3-propa-1,2-dienylsulfonylcyclohexene?
The IUPAC name of 1-ethenyl-2,5,5-trimethyl-3-propa-1,2-dienylsulfonylcyclohexene (CID 10037876) is 1-ethenyl-2,5,5-trimethyl-3-propa-1,2-dienylsulfonylcyclohexene.
What is the SMILES notation for 1-ethenyl-2,5,5-trimethyl-3-propa-1,2-dienylsulfonylcyclohexene?
The canonical SMILES for 1-ethenyl-2,5,5-trimethyl-3-propa-1,2-dienylsulfonylcyclohexene is C=C=CS(=O)(=O)C1CC(C)(C)CC(C=C)=C1C.
What is the InChIKey of 1-ethenyl-2,5,5-trimethyl-3-propa-1,2-dienylsulfonylcyclohexene?
The InChIKey is AJRXFBSYZCSLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-6-8-17(15,16)13-10-14(4,5)9-12(7-2)11(13)3/h7-8,13H,1-2,9-10H2,3-5H3.
What are the key properties of 1-ethenyl-2,5,5-trimethyl-3-propa-1,2-dienylsulfonylcyclohexene?
1-ethenyl-2,5,5-trimethyl-3-propa-1,2-dienylsulfonylcyclohexene has a molecular weight of 252.38 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-2,5,5-trimethyl-3-propa-1,2-dienylsulfonylcyclohexene is sourced from PubChem (CID 10037876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).