3,5-ditert-butyl-3-cyclopenta-1,3-dien-1-yldithiole

C16H24S2 — CID 15314655

IUPAC3,5-ditert-butyl-3-cyclopenta-1,3-dien-1-yldithiole
SMILESCC(C)(C)C1=CC(C2=CC=CC2)(C(C)(C)C)SS1
InChIInChI=1S/C16H24S2/c1-14(2,3)13-11-16(18-17-13,15(4,5)6)12-9-7-8-10-12/h7-9,11H,10H2,1-6H3
InChIKeyRBBNLFVFWOYCLL-UHFFFAOYSA-N
MW280.50 g/mol
LogP5.98
Rot. Bonds1

About 3,5-ditert-butyl-3-cyclopenta-1,3-dien-1-yldithiole

3,5-ditert-butyl-3-cyclopenta-1,3-dien-1-yldithiole (PubChem CID 15314655) has the molecular formula C16H24S2 and a molecular weight of 280.50 g/mol. Its IUPAC name is 3,5-ditert-butyl-3-cyclopenta-1,3-dien-1-yldithiole.

Molecular Properties

Compound Name3,5-ditert-butyl-3-cyclopenta-1,3-dien-1-yldithiole
PubChem CID15314655
Molecular FormulaC16H24S2
Molecular Weight280.50 g/mol
Exact Mass280.13
IUPAC Name3,5-ditert-butyl-3-cyclopenta-1,3-dien-1-yldithiole
SMILESCC(C)(C)C1=CC(C2=CC=CC2)(C(C)(C)C)SS1
InChIInChI=1S/C16H24S2/c1-14(2,3)13-11-16(18-17-13,15(4,5)6)12-9-7-8-10-12/h7-9,11H,10H2,1-6H3
InChIKeyRBBNLFVFWOYCLL-UHFFFAOYSA-N
XLogP5.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.50
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5R)-1,2,3,5-tetramethyl-5-[(1S)-1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl]cyclopenta-1,3-diene
CID 21630357
Cyclopentadiene, (1,1,2,2-tetramethyl-1,2-ethanediyl)bis-
CID 12133686
1,2,3,4-Tetramethyl-5-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)cyclopenta-1,3-diene
CID 21630358
2-[2,3-Dimethyl-3-(3-propan-2-ylidenecyclopenta-1,4-dien-1-yl)butan-2-yl]-5-propan-2-ylidenecyclopenta-1,3-diene
CID 14939026
2,4-Ditert-butyl-1-[(2,4-ditert-butylcyclopenta-1,3-dien-1-yl)disulfanyl]cyclopenta-1,3-diene
CID 15272748
1,3-Bis(2-methylpent-4-en-2-yl)cyclopenta-1,3-diene
CID 101061054
1,3-Cyclopentadiene, 5,5'-(1,1,2,2-tetramethyl-1,2-ethanediyl)bis-
CID 12160492
1,2,5-Tritert-butylcyclopenta-1,3-diene
CID 12976520
1,2-Bis(3-methylpentan-3-yl)cyclopenta-1,3-diene
CID 18783370
1-Cyclopenta-1,4-dien-1-yl-5-ethyl-2,3,4,5-tetramethylcyclopenta-1,3-diene
CID 18996424
5-Cyclopenta-1,3-dien-1-yl-1,2,3,5-tetramethylcyclopenta-1,3-diene
CID 19033087
2-(2-Cyclopenta-1,4-dien-1-ylhex-5-en-2-yl)cyclopenta-1,3-diene
CID 20679583

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-3-cyclopenta-1,3-dien-1-yldithiole?
The IUPAC name of 3,5-ditert-butyl-3-cyclopenta-1,3-dien-1-yldithiole (CID 15314655) is 3,5-ditert-butyl-3-cyclopenta-1,3-dien-1-yldithiole.
What is the SMILES notation for 3,5-ditert-butyl-3-cyclopenta-1,3-dien-1-yldithiole?
The canonical SMILES for 3,5-ditert-butyl-3-cyclopenta-1,3-dien-1-yldithiole is CC(C)(C)C1=CC(C2=CC=CC2)(C(C)(C)C)SS1.
What is the InChIKey of 3,5-ditert-butyl-3-cyclopenta-1,3-dien-1-yldithiole?
The InChIKey is RBBNLFVFWOYCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24S2/c1-14(2,3)13-11-16(18-17-13,15(4,5)6)12-9-7-8-10-12/h7-9,11H,10H2,1-6H3.
What are the key properties of 3,5-ditert-butyl-3-cyclopenta-1,3-dien-1-yldithiole?
3,5-ditert-butyl-3-cyclopenta-1,3-dien-1-yldithiole has a molecular weight of 280.50 g/mol, XLogP of 5.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-3-cyclopenta-1,3-dien-1-yldithiole is sourced from PubChem (CID 15314655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).