2-cyclohexa-2,4-dien-1-yl-3-methyl-2,3,4,4a,6,7-hexahydrodibenzothiophene

C19H22S — CID 71234823

IUPAC2-cyclohexa-2,4-dien-1-yl-3-methyl-2,3,4,4a,6,7-hexahydrodibenzothiophene
SMILESCC1CC2SC3=C(C=CCC3)C2=CC1C1C=CC=CC1
InChIInChI=1S/C19H22S/c1-13-11-19-17(15-9-5-6-10-18(15)20-19)12-16(13)14-7-3-2-4-8-14/h2-5,7,9,12-14,16,19H,6,8,10-11H2,1H3
InChIKeyNLPHXJAXABWPKX-UHFFFAOYSA-N
MW282.45 g/mol
LogP5.42
Rot. Bonds1

About 2-cyclohexa-2,4-dien-1-yl-3-methyl-2,3,4,4a,6,7-hexahydrodibenzothiophene

2-cyclohexa-2,4-dien-1-yl-3-methyl-2,3,4,4a,6,7-hexahydrodibenzothiophene (PubChem CID 71234823) has the molecular formula C19H22S and a molecular weight of 282.45 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-3-methyl-2,3,4,4a,6,7-hexahydrodibenzothiophene.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-yl-3-methyl-2,3,4,4a,6,7-hexahydrodibenzothiophene
PubChem CID71234823
Molecular FormulaC19H22S
Molecular Weight282.45 g/mol
Exact Mass282.14
IUPAC Name2-cyclohexa-2,4-dien-1-yl-3-methyl-2,3,4,4a,6,7-hexahydrodibenzothiophene
SMILESCC1CC2SC3=C(C=CCC3)C2=CC1C1C=CC=CC1
InChIInChI=1S/C19H22S/c1-13-11-19-17(15-9-5-6-10-18(15)20-19)12-16(13)14-7-3-2-4-8-14/h2-5,7,9,12-14,16,19H,6,8,10-11H2,1H3
InChIKeyNLPHXJAXABWPKX-UHFFFAOYSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.45
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-cyclohexa-2,4-dien-1-yl-3-methyl-2,3,4,4a,6,7-hexahydrodibenzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-yl-3-methyl-2,3,4,4a,6,7-hexahydrodibenzothiophene?
The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-3-methyl-2,3,4,4a,6,7-hexahydrodibenzothiophene (CID 71234823) is 2-cyclohexa-2,4-dien-1-yl-3-methyl-2,3,4,4a,6,7-hexahydrodibenzothiophene.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-yl-3-methyl-2,3,4,4a,6,7-hexahydrodibenzothiophene?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-3-methyl-2,3,4,4a,6,7-hexahydrodibenzothiophene is CC1CC2SC3=C(C=CCC3)C2=CC1C1C=CC=CC1.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-yl-3-methyl-2,3,4,4a,6,7-hexahydrodibenzothiophene?
The InChIKey is NLPHXJAXABWPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22S/c1-13-11-19-17(15-9-5-6-10-18(15)20-19)12-16(13)14-7-3-2-4-8-14/h2-5,7,9,12-14,16,19H,6,8,10-11H2,1H3.
What are the key properties of 2-cyclohexa-2,4-dien-1-yl-3-methyl-2,3,4,4a,6,7-hexahydrodibenzothiophene?
2-cyclohexa-2,4-dien-1-yl-3-methyl-2,3,4,4a,6,7-hexahydrodibenzothiophene has a molecular weight of 282.45 g/mol, XLogP of 5.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-yl-3-methyl-2,3,4,4a,6,7-hexahydrodibenzothiophene is sourced from PubChem (CID 71234823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).