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5-butyl-5-(1-butyl-5-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1-methylcyclohexa-1,3-diene

C22H34O2S — CID 70483863

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-butyl-5-(1-butyl-5-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1-methylcyclohexa-1,3-diene
SMILESCCCCC1(S(=O)(=O)C2(CCCC)C=CC=C(C)C2)C=CC=C(C)C1
InChIInChI=1S/C22H34O2S/c1-5-7-13-21(15-9-11-19(3)17-21)25(23,24)22(14-8-6-2)16-10-12-20(4)18-22/h9-12,15-16H,5-8,13-14,17-18H2,1-4H3
InChIKeyDYDLBPLCFQGRIY-UHFFFAOYSA-N
MW362.58 g/mol
LogP6.07
Rot. Bonds8

About 5-butyl-5-(1-butyl-5-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1-methylcyclohexa-1,3-diene

5-butyl-5-(1-butyl-5-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1-methylcyclohexa-1,3-diene (PubChem CID 70483863) has the molecular formula C22H34O2S and a molecular weight of 362.58 g/mol. Its IUPAC name is 5-butyl-5-(1-butyl-5-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-butyl-5-(1-butyl-5-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1-methylcyclohexa-1,3-diene
PubChem CID70483863
Molecular FormulaC22H34O2S
Molecular Weight362.58 g/mol
Exact Mass362.23
IUPAC Name5-butyl-5-(1-butyl-5-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1-methylcyclohexa-1,3-diene
SMILESCCCCC1(S(=O)(=O)C2(CCCC)C=CC=C(C)C2)C=CC=C(C)C1
InChIInChI=1S/C22H34O2S/c1-5-7-13-21(15-9-11-19(3)17-21)25(23,24)22(14-8-6-2)16-10-12-20(4)18-22/h9-12,15-16H,5-8,13-14,17-18H2,1-4H3
InChIKeyDYDLBPLCFQGRIY-UHFFFAOYSA-N
XLogP6.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.58
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-5-(1-butyl-5-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1-methylcyclohexa-1,3-diene?
The IUPAC name of 5-butyl-5-(1-butyl-5-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1-methylcyclohexa-1,3-diene (CID 70483863) is 5-butyl-5-(1-butyl-5-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1-methylcyclohexa-1,3-diene.
What is the SMILES notation for 5-butyl-5-(1-butyl-5-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1-methylcyclohexa-1,3-diene?
The canonical SMILES for 5-butyl-5-(1-butyl-5-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1-methylcyclohexa-1,3-diene is CCCCC1(S(=O)(=O)C2(CCCC)C=CC=C(C)C2)C=CC=C(C)C1.
What is the InChIKey of 5-butyl-5-(1-butyl-5-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1-methylcyclohexa-1,3-diene?
The InChIKey is DYDLBPLCFQGRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O2S/c1-5-7-13-21(15-9-11-19(3)17-21)25(23,24)22(14-8-6-2)16-10-12-20(4)18-22/h9-12,15-16H,5-8,13-14,17-18H2,1-4H3.
What are the key properties of 5-butyl-5-(1-butyl-5-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1-methylcyclohexa-1,3-diene?
5-butyl-5-(1-butyl-5-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1-methylcyclohexa-1,3-diene has a molecular weight of 362.58 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-5-(1-butyl-5-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1-methylcyclohexa-1,3-diene is sourced from PubChem (CID 70483863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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