1-methyl-4-[(2,2,6-trimethylcyclohexyl)methylsulfonyl]cyclohexa-1,3-diene

C17H28O2S — CID 70820841

IUPAC1-methyl-4-[(2,2,6-trimethylcyclohexyl)methylsulfonyl]cyclohexa-1,3-diene
SMILESCC1=CC=C(S(=O)(=O)CC2C(C)CCCC2(C)C)CC1
InChIInChI=1S/C17H28O2S/c1-13-7-9-15(10-8-13)20(18,19)12-16-14(2)6-5-11-17(16,3)4/h7,9,14,16H,5-6,8,10-12H2,1-4H3
InChIKeyNFAVDYZJPKXPTF-UHFFFAOYSA-N
MW296.48 g/mol
LogP4.49
Rot. Bonds3

About 1-methyl-4-[(2,2,6-trimethylcyclohexyl)methylsulfonyl]cyclohexa-1,3-diene

1-methyl-4-[(2,2,6-trimethylcyclohexyl)methylsulfonyl]cyclohexa-1,3-diene (PubChem CID 70820841) has the molecular formula C17H28O2S and a molecular weight of 296.48 g/mol. Its IUPAC name is 1-methyl-4-[(2,2,6-trimethylcyclohexyl)methylsulfonyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-methyl-4-[(2,2,6-trimethylcyclohexyl)methylsulfonyl]cyclohexa-1,3-diene
PubChem CID70820841
Molecular FormulaC17H28O2S
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Name1-methyl-4-[(2,2,6-trimethylcyclohexyl)methylsulfonyl]cyclohexa-1,3-diene
SMILESCC1=CC=C(S(=O)(=O)CC2C(C)CCCC2(C)C)CC1
InChIInChI=1S/C17H28O2S/c1-13-7-9-15(10-8-13)20(18,19)12-16-14(2)6-5-11-17(16,3)4/h7,9,14,16H,5-6,8,10-12H2,1-4H3
InChIKeyNFAVDYZJPKXPTF-UHFFFAOYSA-N
XLogP4.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2,2,6-trimethylcyclohexyl)methylsulfonyl]cyclohexa-1,3-diene?
The IUPAC name of 1-methyl-4-[(2,2,6-trimethylcyclohexyl)methylsulfonyl]cyclohexa-1,3-diene (CID 70820841) is 1-methyl-4-[(2,2,6-trimethylcyclohexyl)methylsulfonyl]cyclohexa-1,3-diene.
What is the SMILES notation for 1-methyl-4-[(2,2,6-trimethylcyclohexyl)methylsulfonyl]cyclohexa-1,3-diene?
The canonical SMILES for 1-methyl-4-[(2,2,6-trimethylcyclohexyl)methylsulfonyl]cyclohexa-1,3-diene is CC1=CC=C(S(=O)(=O)CC2C(C)CCCC2(C)C)CC1.
What is the InChIKey of 1-methyl-4-[(2,2,6-trimethylcyclohexyl)methylsulfonyl]cyclohexa-1,3-diene?
The InChIKey is NFAVDYZJPKXPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2S/c1-13-7-9-15(10-8-13)20(18,19)12-16-14(2)6-5-11-17(16,3)4/h7,9,14,16H,5-6,8,10-12H2,1-4H3.
What are the key properties of 1-methyl-4-[(2,2,6-trimethylcyclohexyl)methylsulfonyl]cyclohexa-1,3-diene?
1-methyl-4-[(2,2,6-trimethylcyclohexyl)methylsulfonyl]cyclohexa-1,3-diene has a molecular weight of 296.48 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2,2,6-trimethylcyclohexyl)methylsulfonyl]cyclohexa-1,3-diene is sourced from PubChem (CID 70820841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).