1-tert-butyl-2-butylsulfanylspiro[cyclopropene-3,9'-fluorene]

C23H26S — CID 15315866

IUPAC1-tert-butyl-2-butylsulfanylspiro[cyclopropene-3,9'-fluorene]
SMILESCCCCSC1=C(C(C)(C)C)C12c1ccccc1-c1ccccc12
InChIInChI=1S/C23H26S/c1-5-6-15-24-21-20(22(2,3)4)23(21)18-13-9-7-11-16(18)17-12-8-10-14-19(17)23/h7-14H,5-6,15H2,1-4H3
InChIKeyLEXHNHRBQNWSEH-UHFFFAOYSA-N
MW334.53 g/mol
LogP6.80
Rot. Bonds4

About 1-tert-butyl-2-butylsulfanylspiro[cyclopropene-3,9'-fluorene]

1-tert-butyl-2-butylsulfanylspiro[cyclopropene-3,9'-fluorene] (PubChem CID 15315866) has the molecular formula C23H26S and a molecular weight of 334.53 g/mol. Its IUPAC name is 1-tert-butyl-2-butylsulfanylspiro[cyclopropene-3,9'-fluorene].

Molecular Properties

Compound Name1-tert-butyl-2-butylsulfanylspiro[cyclopropene-3,9'-fluorene]
PubChem CID15315866
Molecular FormulaC23H26S
Molecular Weight334.53 g/mol
Exact Mass334.18
IUPAC Name1-tert-butyl-2-butylsulfanylspiro[cyclopropene-3,9'-fluorene]
SMILESCCCCSC1=C(C(C)(C)C)C12c1ccccc1-c1ccccc12
InChIInChI=1S/C23H26S/c1-5-6-15-24-21-20(22(2,3)4)23(21)18-13-9-7-11-16(18)17-12-8-10-14-19(17)23/h7-14H,5-6,15H2,1-4H3
InChIKeyLEXHNHRBQNWSEH-UHFFFAOYSA-N
XLogP6.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.53
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-butylsulfanylspiro[cyclopropene-3,9'-fluorene]?
The IUPAC name of 1-tert-butyl-2-butylsulfanylspiro[cyclopropene-3,9'-fluorene] (CID 15315866) is 1-tert-butyl-2-butylsulfanylspiro[cyclopropene-3,9'-fluorene].
What is the SMILES notation for 1-tert-butyl-2-butylsulfanylspiro[cyclopropene-3,9'-fluorene]?
The canonical SMILES for 1-tert-butyl-2-butylsulfanylspiro[cyclopropene-3,9'-fluorene] is CCCCSC1=C(C(C)(C)C)C12c1ccccc1-c1ccccc12.
What is the InChIKey of 1-tert-butyl-2-butylsulfanylspiro[cyclopropene-3,9'-fluorene]?
The InChIKey is LEXHNHRBQNWSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26S/c1-5-6-15-24-21-20(22(2,3)4)23(21)18-13-9-7-11-16(18)17-12-8-10-14-19(17)23/h7-14H,5-6,15H2,1-4H3.
What are the key properties of 1-tert-butyl-2-butylsulfanylspiro[cyclopropene-3,9'-fluorene]?
1-tert-butyl-2-butylsulfanylspiro[cyclopropene-3,9'-fluorene] has a molecular weight of 334.53 g/mol, XLogP of 6.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-butylsulfanylspiro[cyclopropene-3,9'-fluorene] is sourced from PubChem (CID 15315866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).