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

C21H22S — CID 11044993

IUPAC1-tert-butyl-2-ethylsulfanylspiro[cyclopropene-3,9'-fluorene]
SMILESCCSC1=C(C(C)(C)C)C12c1ccccc1-c1ccccc12
InChIInChI=1S/C21H22S/c1-5-22-19-18(20(2,3)4)21(19)16-12-8-6-10-14(16)15-11-7-9-13-17(15)21/h6-13H,5H2,1-4H3
InChIKeyGAEWMUNXLDAABA-UHFFFAOYSA-N
MW306.47 g/mol
LogP6.02
Rot. Bonds2

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

1-tert-butyl-2-ethylsulfanylspiro[cyclopropene-3,9'-fluorene] (PubChem CID 11044993) has the molecular formula C21H22S and a molecular weight of 306.47 g/mol. Its IUPAC name is 1-tert-butyl-2-ethylsulfanylspiro[cyclopropene-3,9'-fluorene].

Molecular Properties

Compound Name1-tert-butyl-2-ethylsulfanylspiro[cyclopropene-3,9'-fluorene]
PubChem CID11044993
Molecular FormulaC21H22S
Molecular Weight306.47 g/mol
Exact Mass306.14
IUPAC Name1-tert-butyl-2-ethylsulfanylspiro[cyclopropene-3,9'-fluorene]
SMILESCCSC1=C(C(C)(C)C)C12c1ccccc1-c1ccccc12
InChIInChI=1S/C21H22S/c1-5-22-19-18(20(2,3)4)21(19)16-12-8-6-10-14(16)15-11-7-9-13-17(15)21/h6-13H,5H2,1-4H3
InChIKeyGAEWMUNXLDAABA-UHFFFAOYSA-N
XLogP6.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.47
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-ethylsulfanylspiro[cyclopropene-3,9'-fluorene]?
The IUPAC name of 1-tert-butyl-2-ethylsulfanylspiro[cyclopropene-3,9'-fluorene] (CID 11044993) is 1-tert-butyl-2-ethylsulfanylspiro[cyclopropene-3,9'-fluorene].
What is the SMILES notation for 1-tert-butyl-2-ethylsulfanylspiro[cyclopropene-3,9'-fluorene]?
The canonical SMILES for 1-tert-butyl-2-ethylsulfanylspiro[cyclopropene-3,9'-fluorene] is CCSC1=C(C(C)(C)C)C12c1ccccc1-c1ccccc12.
What is the InChIKey of 1-tert-butyl-2-ethylsulfanylspiro[cyclopropene-3,9'-fluorene]?
The InChIKey is GAEWMUNXLDAABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22S/c1-5-22-19-18(20(2,3)4)21(19)16-12-8-6-10-14(16)15-11-7-9-13-17(15)21/h6-13H,5H2,1-4H3.
What are the key properties of 1-tert-butyl-2-ethylsulfanylspiro[cyclopropene-3,9'-fluorene]?
1-tert-butyl-2-ethylsulfanylspiro[cyclopropene-3,9'-fluorene] has a molecular weight of 306.47 g/mol, XLogP of 6.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-ethylsulfanylspiro[cyclopropene-3,9'-fluorene] is sourced from PubChem (CID 11044993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).