(3-cyclopenta-1,4-dien-1-ylcyclopenta-1,3-dien-1-yl)methyl-dimethylidene-(2-methylphenyl)-λ6-sulfane

C20H22S — CID 58673723

IUPAC(3-cyclopenta-1,4-dien-1-ylcyclopenta-1,3-dien-1-yl)methyl-dimethylidene-(2-methylphenyl)-λ6-sulfane
SMILESC=S(=C)(CC1=CC(C2=CCC=C2)=CC1)c1ccccc1C
InChIInChI=1S/C20H22S/c1-16-8-4-7-11-20(16)21(2,3)15-17-12-13-19(14-17)18-9-5-6-10-18/h4-5,7-11,13-14H,2-3,6,12,15H2,1H3
InChIKeyBHWBFSHAFSLYDU-UHFFFAOYSA-N
MW294.46 g/mol
LogP5.17
Rot. Bonds4

About (3-cyclopenta-1,4-dien-1-ylcyclopenta-1,3-dien-1-yl)methyl-dimethylidene-(2-methylphenyl)-λ6-sulfane

(3-cyclopenta-1,4-dien-1-ylcyclopenta-1,3-dien-1-yl)methyl-dimethylidene-(2-methylphenyl)-λ6-sulfane (PubChem CID 58673723) has the molecular formula C20H22S and a molecular weight of 294.46 g/mol. Its IUPAC name is (3-cyclopenta-1,4-dien-1-ylcyclopenta-1,3-dien-1-yl)methyl-dimethylidene-(2-methylphenyl)-λ6-sulfane.

Molecular Properties

Compound Name(3-cyclopenta-1,4-dien-1-ylcyclopenta-1,3-dien-1-yl)methyl-dimethylidene-(2-methylphenyl)-λ6-sulfane
PubChem CID58673723
Molecular FormulaC20H22S
Molecular Weight294.46 g/mol
Exact Mass294.14
IUPAC Name(3-cyclopenta-1,4-dien-1-ylcyclopenta-1,3-dien-1-yl)methyl-dimethylidene-(2-methylphenyl)-λ6-sulfane
SMILESC=S(=C)(CC1=CC(C2=CCC=C2)=CC1)c1ccccc1C
InChIInChI=1S/C20H22S/c1-16-8-4-7-11-20(16)21(2,3)15-17-12-13-19(14-17)18-9-5-6-10-18/h4-5,7-11,13-14H,2-3,6,12,15H2,1H3
InChIKeyBHWBFSHAFSLYDU-UHFFFAOYSA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.46
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (3-cyclopenta-1,4-dien-1-ylcyclopenta-1,3-dien-1-yl)methyl-dimethylidene-(2-methylphenyl)-λ6-sulfane with MolForge

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Related Compounds

2-prop-1-en-2-yl-5H-indene
CID 135556108
2-methyl-N-[methylidene-(2-methylphenyl)-oxo-λ6-sulfanyl]aniline
CID 143467625
trifluoro-(2-methylphenyl)-λ4-sulfane
CID 87179727
1-tert-butyl-4-cyclopenta-1,4-dien-1-ylbenzene
CID 19103892
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-methylbenzenesulfonamide
CID 110642394
2-methyl-4-(4-methylphenyl)cyclohepta-1,3,5-triene
CID 142804682
N-cyclopent-3-en-1-yl-2-methylbenzenesulfonamide
CID 115695655
1,2,6,9a-tetrahydroanthracene
CID 91360178
CID 88736632
CID 88736632
(2S,5R)-2,5-dimethylpyrrolidine;2-methylbenzenesulfonic acid
CID 87257774
2-[2-[(2-methylphenyl)sulfonylmethyl]phenyl]acetic acid
CID 115461297
2-methylbenzenesulfonic acid
CID 6925

Frequently Asked Questions

What is the IUPAC name of (3-cyclopenta-1,4-dien-1-ylcyclopenta-1,3-dien-1-yl)methyl-dimethylidene-(2-methylphenyl)-λ6-sulfane?
The IUPAC name of (3-cyclopenta-1,4-dien-1-ylcyclopenta-1,3-dien-1-yl)methyl-dimethylidene-(2-methylphenyl)-λ6-sulfane (CID 58673723) is (3-cyclopenta-1,4-dien-1-ylcyclopenta-1,3-dien-1-yl)methyl-dimethylidene-(2-methylphenyl)-λ6-sulfane.
What is the SMILES notation for (3-cyclopenta-1,4-dien-1-ylcyclopenta-1,3-dien-1-yl)methyl-dimethylidene-(2-methylphenyl)-λ6-sulfane?
The canonical SMILES for (3-cyclopenta-1,4-dien-1-ylcyclopenta-1,3-dien-1-yl)methyl-dimethylidene-(2-methylphenyl)-λ6-sulfane is C=S(=C)(CC1=CC(C2=CCC=C2)=CC1)c1ccccc1C.
What is the InChIKey of (3-cyclopenta-1,4-dien-1-ylcyclopenta-1,3-dien-1-yl)methyl-dimethylidene-(2-methylphenyl)-λ6-sulfane?
The InChIKey is BHWBFSHAFSLYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22S/c1-16-8-4-7-11-20(16)21(2,3)15-17-12-13-19(14-17)18-9-5-6-10-18/h4-5,7-11,13-14H,2-3,6,12,15H2,1H3.
What are the key properties of (3-cyclopenta-1,4-dien-1-ylcyclopenta-1,3-dien-1-yl)methyl-dimethylidene-(2-methylphenyl)-λ6-sulfane?
(3-cyclopenta-1,4-dien-1-ylcyclopenta-1,3-dien-1-yl)methyl-dimethylidene-(2-methylphenyl)-λ6-sulfane has a molecular weight of 294.46 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopenta-1,4-dien-1-ylcyclopenta-1,3-dien-1-yl)methyl-dimethylidene-(2-methylphenyl)-λ6-sulfane is sourced from PubChem (CID 58673723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).