4-[3,5-dimethyl-4-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-3,4,5a,9a-tetrahydrodibenzothiophene

C27H30S — CID 118033800

IUPAC4-[3,5-dimethyl-4-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-3,4,5a,9a-tetrahydrodibenzothiophene
SMILESCC1=C(C2=CC=CC(C)C2)C(C)CC(C2CC=CC3=C2SC2C=CC=CC32)=C1
InChIInChI=1S/C27H30S/c1-17-8-6-9-20(14-17)26-18(2)15-21(16-19(26)3)22-11-7-12-24-23-10-4-5-13-25(23)28-27(22)24/h4-10,12-13,15,17,19,22-23,25H,11,14,16H2,1-3H3
InChIKeyYLNKGEDMXUAECJ-UHFFFAOYSA-N
MW386.60 g/mol
LogP7.48
Rot. Bonds2

About 4-[3,5-dimethyl-4-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-3,4,5a,9a-tetrahydrodibenzothiophene

4-[3,5-dimethyl-4-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-3,4,5a,9a-tetrahydrodibenzothiophene (PubChem CID 118033800) has the molecular formula C27H30S and a molecular weight of 386.60 g/mol. Its IUPAC name is 4-[3,5-dimethyl-4-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-3,4,5a,9a-tetrahydrodibenzothiophene.

Molecular Properties

Compound Name4-[3,5-dimethyl-4-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-3,4,5a,9a-tetrahydrodibenzothiophene
PubChem CID118033800
Molecular FormulaC27H30S
Molecular Weight386.60 g/mol
Exact Mass386.21
IUPAC Name4-[3,5-dimethyl-4-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-3,4,5a,9a-tetrahydrodibenzothiophene
SMILESCC1=C(C2=CC=CC(C)C2)C(C)CC(C2CC=CC3=C2SC2C=CC=CC32)=C1
InChIInChI=1S/C27H30S/c1-17-8-6-9-20(14-17)26-18(2)15-21(16-19(26)3)22-11-7-12-24-23-10-4-5-13-25(23)28-27(22)24/h4-10,12-13,15,17,19,22-23,25H,11,14,16H2,1-3H3
InChIKeyYLNKGEDMXUAECJ-UHFFFAOYSA-N
XLogP7.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.60
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-[3,5-dimethyl-4-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-3,4,5a,9a-tetrahydrodibenzothiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dimethyl-4-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-3,4,5a,9a-tetrahydrodibenzothiophene?
The IUPAC name of 4-[3,5-dimethyl-4-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-3,4,5a,9a-tetrahydrodibenzothiophene (CID 118033800) is 4-[3,5-dimethyl-4-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-3,4,5a,9a-tetrahydrodibenzothiophene.
What is the SMILES notation for 4-[3,5-dimethyl-4-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-3,4,5a,9a-tetrahydrodibenzothiophene?
The canonical SMILES for 4-[3,5-dimethyl-4-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-3,4,5a,9a-tetrahydrodibenzothiophene is CC1=C(C2=CC=CC(C)C2)C(C)CC(C2CC=CC3=C2SC2C=CC=CC32)=C1.
What is the InChIKey of 4-[3,5-dimethyl-4-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-3,4,5a,9a-tetrahydrodibenzothiophene?
The InChIKey is YLNKGEDMXUAECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30S/c1-17-8-6-9-20(14-17)26-18(2)15-21(16-19(26)3)22-11-7-12-24-23-10-4-5-13-25(23)28-27(22)24/h4-10,12-13,15,17,19,22-23,25H,11,14,16H2,1-3H3.
What are the key properties of 4-[3,5-dimethyl-4-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-3,4,5a,9a-tetrahydrodibenzothiophene?
4-[3,5-dimethyl-4-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-3,4,5a,9a-tetrahydrodibenzothiophene has a molecular weight of 386.60 g/mol, XLogP of 7.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dimethyl-4-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-3,4,5a,9a-tetrahydrodibenzothiophene is sourced from PubChem (CID 118033800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).