5-[2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylethylsulfonyl]-5,6-dimethylcyclohexa-1,3-diene

C18H26O4S2 — CID 141114695

IUPAC5-[2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylethylsulfonyl]-5,6-dimethylcyclohexa-1,3-diene
SMILESCC1C=CC=CC1(C)S(=O)(=O)CCS(=O)(=O)C1(C)C=CC=CC1C
InChIInChI=1S/C18H26O4S2/c1-15-9-5-7-11-17(15,3)23(19,20)13-14-24(21,22)18(4)12-8-6-10-16(18)2/h5-12,15-16H,13-14H2,1-4H3
InChIKeyKGBIYMDWWOJZTA-UHFFFAOYSA-N
MW370.54 g/mol
LogP2.86
Rot. Bonds5

About 5-[2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylethylsulfonyl]-5,6-dimethylcyclohexa-1,3-diene

5-[2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylethylsulfonyl]-5,6-dimethylcyclohexa-1,3-diene (PubChem CID 141114695) has the molecular formula C18H26O4S2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 5-[2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylethylsulfonyl]-5,6-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-[2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylethylsulfonyl]-5,6-dimethylcyclohexa-1,3-diene
PubChem CID141114695
Molecular FormulaC18H26O4S2
Molecular Weight370.54 g/mol
Exact Mass370.13
IUPAC Name5-[2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylethylsulfonyl]-5,6-dimethylcyclohexa-1,3-diene
SMILESCC1C=CC=CC1(C)S(=O)(=O)CCS(=O)(=O)C1(C)C=CC=CC1C
InChIInChI=1S/C18H26O4S2/c1-15-9-5-7-11-17(15,3)23(19,20)13-14-24(21,22)18(4)12-8-6-10-16(18)2/h5-12,15-16H,13-14H2,1-4H3
InChIKeyKGBIYMDWWOJZTA-UHFFFAOYSA-N
XLogP2.86
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Calcium bis(1,6-dimethylcyclohexa-2,4-diene-1-sulfonate)
CID 129628018
1-Methyl-6-pentylsulfonylcyclohexa-2,4-diene-1-sulfonyl fluoride
CID 175239308
1-Propenyl-benzyl-sulfon
CID 129648462
5-(Methylsulfonylmethyl)cyclohexa-1,3-diene
CID 19811509
3-Methyl-6-(4-methyl-4-propan-2-ylcyclohexa-2,5-dien-1-yl)sulfonyl-3-propan-2-ylcyclohexa-1,4-diene
CID 70661529
(5R,6S)-1,4-bis(ethylsulfonyl)-2,3,5,6-tetramethylcyclohexa-1,3-diene
CID 70913743
2-Methyl-1-(3-methylbutylsulfonyl)cyclohexa-1,3-diene
CID 71286530
6-Ethylsulfanyl-6-propan-2-ylcyclohexa-2,4-diene-1-sulfonic acid
CID 88294637
5-Cyclohexa-2,4-dien-1-ylsulfonyl-2-propan-2-ylcyclohexa-1,3-diene
CID 121327125
5-Methyl-2-(4-methylidenehex-5-enylsulfonyl)cyclohexa-1,3-diene
CID 129272983
Magnesium bis(1,6-dimethylcyclohexa-2,4-diene-1-sulfonate)
CID 129703580
5-Methyl-2,3,4a,5-tetrahydro-1lambda6,4lambda6-benzodithiine 1,1,4,4-tetraoxide
CID 130329784

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylethylsulfonyl]-5,6-dimethylcyclohexa-1,3-diene?
The IUPAC name of 5-[2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylethylsulfonyl]-5,6-dimethylcyclohexa-1,3-diene (CID 141114695) is 5-[2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylethylsulfonyl]-5,6-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 5-[2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylethylsulfonyl]-5,6-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 5-[2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylethylsulfonyl]-5,6-dimethylcyclohexa-1,3-diene is CC1C=CC=CC1(C)S(=O)(=O)CCS(=O)(=O)C1(C)C=CC=CC1C.
What is the InChIKey of 5-[2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylethylsulfonyl]-5,6-dimethylcyclohexa-1,3-diene?
The InChIKey is KGBIYMDWWOJZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4S2/c1-15-9-5-7-11-17(15,3)23(19,20)13-14-24(21,22)18(4)12-8-6-10-16(18)2/h5-12,15-16H,13-14H2,1-4H3.
What are the key properties of 5-[2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylethylsulfonyl]-5,6-dimethylcyclohexa-1,3-diene?
5-[2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylethylsulfonyl]-5,6-dimethylcyclohexa-1,3-diene has a molecular weight of 370.54 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylethylsulfonyl]-5,6-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 141114695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).