3-(3-tert-butylcyclopenta-1,3-dien-1-yl)-2-methyl-1-propan-2-ylidene-2H-cyclopenta[b]thiophene

C20H26S — CID 140525873

IUPAC3-(3-tert-butylcyclopenta-1,3-dien-1-yl)-2-methyl-1-propan-2-ylidene-2H-cyclopenta[b]thiophene
SMILESCC(C)=S1C2=CC=CC2=C(C2=CC(C(C)(C)C)=CC2)C1C
InChIInChI=1S/C20H26S/c1-13(2)21-14(3)19(17-8-7-9-18(17)21)15-10-11-16(12-15)20(4,5)6/h7-9,11-12,14H,10H2,1-6H3
InChIKeyPRZSJQAGZZDSJP-UHFFFAOYSA-N
MW298.50 g/mol
LogP5.92
Rot. Bonds1

About 3-(3-tert-butylcyclopenta-1,3-dien-1-yl)-2-methyl-1-propan-2-ylidene-2H-cyclopenta[b]thiophene

3-(3-tert-butylcyclopenta-1,3-dien-1-yl)-2-methyl-1-propan-2-ylidene-2H-cyclopenta[b]thiophene (PubChem CID 140525873) has the molecular formula C20H26S and a molecular weight of 298.50 g/mol. Its IUPAC name is 3-(3-tert-butylcyclopenta-1,3-dien-1-yl)-2-methyl-1-propan-2-ylidene-2H-cyclopenta[b]thiophene.

Molecular Properties

Compound Name3-(3-tert-butylcyclopenta-1,3-dien-1-yl)-2-methyl-1-propan-2-ylidene-2H-cyclopenta[b]thiophene
PubChem CID140525873
Molecular FormulaC20H26S
Molecular Weight298.50 g/mol
Exact Mass298.18
IUPAC Name3-(3-tert-butylcyclopenta-1,3-dien-1-yl)-2-methyl-1-propan-2-ylidene-2H-cyclopenta[b]thiophene
SMILESCC(C)=S1C2=CC=CC2=C(C2=CC(C(C)(C)C)=CC2)C1C
InChIInChI=1S/C20H26S/c1-13(2)21-14(3)19(17-8-7-9-18(17)21)15-10-11-16(12-15)20(4,5)6/h7-9,11-12,14H,10H2,1-6H3
InChIKeyPRZSJQAGZZDSJP-UHFFFAOYSA-N
XLogP5.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.50
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4,4-Diethylhexyl-cyclopenta[2,1-b:3,4-b']dithiophene
CID 129867003
2-butyl-2H-cyclopenta[b]thiophene
CID 21095250
2-pentyl-2H-cyclopenta[b]thiophene
CID 21095264
2,3-diethyl-2H-cyclopenta[b]thiophene
CID 21095343
1,3-diethyl-1H-cyclopenta[c]thiophene
CID 21095347
1,3-dipropyl-1H-cyclopenta[c]thiophene
CID 21095417
2,3,4-triethyl-2H-cyclopenta[b]thiophene
CID 21095832
2-tert-butyl-3-propan-2-ylidene-3aH-cyclopenta[b]thiophene
CID 57152116
1-Cyclopenta-1,3-dien-1-yl-4-propan-2-ylsulfanylcyclopenta-1,3-diene
CID 59943633
2-tert-butyl-2H-cyclopenta[b]thiophene
CID 66896384
CID 88177885
CID 88177885
2,4-dipropyl-6aH-cyclopenta[b]thiophene
CID 90946063

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butylcyclopenta-1,3-dien-1-yl)-2-methyl-1-propan-2-ylidene-2H-cyclopenta[b]thiophene?
The IUPAC name of 3-(3-tert-butylcyclopenta-1,3-dien-1-yl)-2-methyl-1-propan-2-ylidene-2H-cyclopenta[b]thiophene (CID 140525873) is 3-(3-tert-butylcyclopenta-1,3-dien-1-yl)-2-methyl-1-propan-2-ylidene-2H-cyclopenta[b]thiophene.
What is the SMILES notation for 3-(3-tert-butylcyclopenta-1,3-dien-1-yl)-2-methyl-1-propan-2-ylidene-2H-cyclopenta[b]thiophene?
The canonical SMILES for 3-(3-tert-butylcyclopenta-1,3-dien-1-yl)-2-methyl-1-propan-2-ylidene-2H-cyclopenta[b]thiophene is CC(C)=S1C2=CC=CC2=C(C2=CC(C(C)(C)C)=CC2)C1C.
What is the InChIKey of 3-(3-tert-butylcyclopenta-1,3-dien-1-yl)-2-methyl-1-propan-2-ylidene-2H-cyclopenta[b]thiophene?
The InChIKey is PRZSJQAGZZDSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26S/c1-13(2)21-14(3)19(17-8-7-9-18(17)21)15-10-11-16(12-15)20(4,5)6/h7-9,11-12,14H,10H2,1-6H3.
What are the key properties of 3-(3-tert-butylcyclopenta-1,3-dien-1-yl)-2-methyl-1-propan-2-ylidene-2H-cyclopenta[b]thiophene?
3-(3-tert-butylcyclopenta-1,3-dien-1-yl)-2-methyl-1-propan-2-ylidene-2H-cyclopenta[b]thiophene has a molecular weight of 298.50 g/mol, XLogP of 5.92, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butylcyclopenta-1,3-dien-1-yl)-2-methyl-1-propan-2-ylidene-2H-cyclopenta[b]thiophene is sourced from PubChem (CID 140525873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).