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

C25H30S — CID 15315867

IUPAC1-tert-butyl-2-hexylsulfanylspiro[cyclopropene-3,9'-fluorene]
SMILESCCCCCCSC1=C(C(C)(C)C)C12c1ccccc1-c1ccccc12
InChIInChI=1S/C25H30S/c1-5-6-7-12-17-26-23-22(24(2,3)4)25(23)20-15-10-8-13-18(20)19-14-9-11-16-21(19)25/h8-11,13-16H,5-7,12,17H2,1-4H3
InChIKeyGQVDHUIWVWKLEF-UHFFFAOYSA-N
MW362.58 g/mol
LogP7.58
Rot. Bonds6

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

1-tert-butyl-2-hexylsulfanylspiro[cyclopropene-3,9'-fluorene] (PubChem CID 15315867) has the molecular formula C25H30S and a molecular weight of 362.58 g/mol. Its IUPAC name is 1-tert-butyl-2-hexylsulfanylspiro[cyclopropene-3,9'-fluorene].

Molecular Properties

Compound Name1-tert-butyl-2-hexylsulfanylspiro[cyclopropene-3,9'-fluorene]
PubChem CID15315867
Molecular FormulaC25H30S
Molecular Weight362.58 g/mol
Exact Mass362.21
IUPAC Name1-tert-butyl-2-hexylsulfanylspiro[cyclopropene-3,9'-fluorene]
SMILESCCCCCCSC1=C(C(C)(C)C)C12c1ccccc1-c1ccccc12
InChIInChI=1S/C25H30S/c1-5-6-7-12-17-26-23-22(24(2,3)4)25(23)20-15-10-8-13-18(20)19-14-9-11-16-21(19)25/h8-11,13-16H,5-7,12,17H2,1-4H3
InChIKeyGQVDHUIWVWKLEF-UHFFFAOYSA-N
XLogP7.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.58
LogP ≤ 57.58
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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Related Compounds

2,3-Dihydro-1,1,3-trimethyl-3-phenyl-1H-indene
CID 19793
9,9-Dimethylfluorene
CID 78325
17,18-Dimethyl-3,11-dithiatricyclo(11.3.1.1(5,9))octadeca-1(17),5(18),6,8,13,15-hexaene
CID 431873
1-Methyl-1-phenylindan
CID 99019
9-(1,1-Dimethylethyl)-9H-fluorene
CID 28295
Spiro[1,3-dithiane-2,9'-fluorene]
CID 607268
9h-Fluoren-9-yl methyl sulfide
CID 271221
(9H-Fluoren-9-yl)methanethiol
CID 22117668
9,9-Dioctyl-9H-fluorene
CID 16213863
9,9-Dihexylfluorene
CID 5128449
(2-Methylbenzyl)benzyl sulfide
CID 10656990
Spiro[1,3-dithiolane-2,9'-fluorene]
CID 12478656

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-hexylsulfanylspiro[cyclopropene-3,9'-fluorene]?
The IUPAC name of 1-tert-butyl-2-hexylsulfanylspiro[cyclopropene-3,9'-fluorene] (CID 15315867) is 1-tert-butyl-2-hexylsulfanylspiro[cyclopropene-3,9'-fluorene].
What is the SMILES notation for 1-tert-butyl-2-hexylsulfanylspiro[cyclopropene-3,9'-fluorene]?
The canonical SMILES for 1-tert-butyl-2-hexylsulfanylspiro[cyclopropene-3,9'-fluorene] is CCCCCCSC1=C(C(C)(C)C)C12c1ccccc1-c1ccccc12.
What is the InChIKey of 1-tert-butyl-2-hexylsulfanylspiro[cyclopropene-3,9'-fluorene]?
The InChIKey is GQVDHUIWVWKLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30S/c1-5-6-7-12-17-26-23-22(24(2,3)4)25(23)20-15-10-8-13-18(20)19-14-9-11-16-21(19)25/h8-11,13-16H,5-7,12,17H2,1-4H3.
What are the key properties of 1-tert-butyl-2-hexylsulfanylspiro[cyclopropene-3,9'-fluorene]?
1-tert-butyl-2-hexylsulfanylspiro[cyclopropene-3,9'-fluorene] has a molecular weight of 362.58 g/mol, XLogP of 7.58, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-hexylsulfanylspiro[cyclopropene-3,9'-fluorene] is sourced from PubChem (CID 15315867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).