1,5-dimethyl-5-propylsulfonylcyclohexa-1,3-diene

C11H18O2S — CID 141111957

IUPAC1,5-dimethyl-5-propylsulfonylcyclohexa-1,3-diene
SMILESCCCS(=O)(=O)C1(C)C=CC=C(C)C1
InChIInChI=1S/C11H18O2S/c1-4-8-14(12,13)11(3)7-5-6-10(2)9-11/h5-7H,4,8-9H2,1-3H3
InChIKeyYIPSWCBWBWWXLV-UHFFFAOYSA-N
MW214.33 g/mol
LogP2.48
Rot. Bonds3

About 1,5-dimethyl-5-propylsulfonylcyclohexa-1,3-diene

1,5-dimethyl-5-propylsulfonylcyclohexa-1,3-diene (PubChem CID 141111957) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is 1,5-dimethyl-5-propylsulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,5-dimethyl-5-propylsulfonylcyclohexa-1,3-diene
PubChem CID141111957
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Name1,5-dimethyl-5-propylsulfonylcyclohexa-1,3-diene
SMILESCCCS(=O)(=O)C1(C)C=CC=C(C)C1
InChIInChI=1S/C11H18O2S/c1-4-8-14(12,13)11(3)7-5-6-10(2)9-11/h5-7H,4,8-9H2,1-3H3
InChIKeyYIPSWCBWBWWXLV-UHFFFAOYSA-N
XLogP2.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

azanium 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate
CID 141478891
1,1-dihydroxypropyl 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate
CID 141237586
(5R)-5-[(1R)-1-chloropropyl]-1,5-dimethylcyclohexa-1,3-diene
CID 124639676
(5R)-5-[(1S)-1-chloropropyl]-1,5-dimethylcyclohexa-1,3-diene
CID 124639675
1,5-dimethylcyclohexa-2,4-diene-1-sulfinic acid
CID 163846688
5,6-dimethyl-5-propylsulfonylcyclohexa-1,3-diene
CID 141073371
(1-propylsulfonylcyclopropyl)methanol
CID 117037466
1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonamide
CID 141048188
1-(2-bromoethyl)-5-methylcyclohexa-2,4-dien-1-ol
CID 174615430
5-(4-bromobutoxy)-1,5-dimethylcyclohexa-1,3-diene
CID 141443733
(5-butyl-5-methylcyclohexa-1,3-dien-1-yl)sulfonylurea
CID 151549279
butan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 157389006

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-5-propylsulfonylcyclohexa-1,3-diene?
The IUPAC name of 1,5-dimethyl-5-propylsulfonylcyclohexa-1,3-diene (CID 141111957) is 1,5-dimethyl-5-propylsulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 1,5-dimethyl-5-propylsulfonylcyclohexa-1,3-diene?
The canonical SMILES for 1,5-dimethyl-5-propylsulfonylcyclohexa-1,3-diene is CCCS(=O)(=O)C1(C)C=CC=C(C)C1.
What is the InChIKey of 1,5-dimethyl-5-propylsulfonylcyclohexa-1,3-diene?
The InChIKey is YIPSWCBWBWWXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S/c1-4-8-14(12,13)11(3)7-5-6-10(2)9-11/h5-7H,4,8-9H2,1-3H3.
What are the key properties of 1,5-dimethyl-5-propylsulfonylcyclohexa-1,3-diene?
1,5-dimethyl-5-propylsulfonylcyclohexa-1,3-diene has a molecular weight of 214.33 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-5-propylsulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 141111957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).