7-(5-tert-butylsulfanylpent-1-ynyl)-8-(3-tert-butylsulfanylpropyl)bicyclo[4.2.1]nona-2,4,7-triene

C25H38S2 — CID 169409587

IUPAC7-(5-tert-butylsulfanylpent-1-ynyl)-8-(3-tert-butylsulfanylpropyl)bicyclo[4.2.1]nona-2,4,7-triene
SMILESCC(C)(C)SCCCC#CC1=C(CCCSC(C)(C)C)C2C=CC=CC1C2
InChIInChI=1S/C25H38S2/c1-24(2,3)26-17-11-7-8-15-22-20-13-9-10-14-21(19-20)23(22)16-12-18-27-25(4,5)6/h9-10,13-14,20-21H,7,11-12,16-19H2,1-6H3
InChIKeyRKXABSOCKQFHTF-UHFFFAOYSA-N
MW402.71 g/mol
LogP7.67
Rot. Bonds7

About 7-(5-tert-butylsulfanylpent-1-ynyl)-8-(3-tert-butylsulfanylpropyl)bicyclo[4.2.1]nona-2,4,7-triene

7-(5-tert-butylsulfanylpent-1-ynyl)-8-(3-tert-butylsulfanylpropyl)bicyclo[4.2.1]nona-2,4,7-triene (PubChem CID 169409587) has the molecular formula C25H38S2 and a molecular weight of 402.71 g/mol. Its IUPAC name is 7-(5-tert-butylsulfanylpent-1-ynyl)-8-(3-tert-butylsulfanylpropyl)bicyclo[4.2.1]nona-2,4,7-triene.

Molecular Properties

Compound Name7-(5-tert-butylsulfanylpent-1-ynyl)-8-(3-tert-butylsulfanylpropyl)bicyclo[4.2.1]nona-2,4,7-triene
PubChem CID169409587
Molecular FormulaC25H38S2
Molecular Weight402.71 g/mol
Exact Mass402.24
IUPAC Name7-(5-tert-butylsulfanylpent-1-ynyl)-8-(3-tert-butylsulfanylpropyl)bicyclo[4.2.1]nona-2,4,7-triene
SMILESCC(C)(C)SCCCC#CC1=C(CCCSC(C)(C)C)C2C=CC=CC1C2
InChIInChI=1S/C25H38S2/c1-24(2,3)26-17-11-7-8-15-22-20-13-9-10-14-21(19-20)23(22)16-12-18-27-25(4,5)6/h9-10,13-14,20-21H,7,11-12,16-19H2,1-6H3
InChIKeyRKXABSOCKQFHTF-UHFFFAOYSA-N
XLogP7.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.71
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(5-tert-butylsulfanylpent-1-ynyl)-8-(3-tert-butylsulfanylpropyl)bicyclo[4.2.1]nona-2,4,7-triene?
The IUPAC name of 7-(5-tert-butylsulfanylpent-1-ynyl)-8-(3-tert-butylsulfanylpropyl)bicyclo[4.2.1]nona-2,4,7-triene (CID 169409587) is 7-(5-tert-butylsulfanylpent-1-ynyl)-8-(3-tert-butylsulfanylpropyl)bicyclo[4.2.1]nona-2,4,7-triene.
What is the SMILES notation for 7-(5-tert-butylsulfanylpent-1-ynyl)-8-(3-tert-butylsulfanylpropyl)bicyclo[4.2.1]nona-2,4,7-triene?
The canonical SMILES for 7-(5-tert-butylsulfanylpent-1-ynyl)-8-(3-tert-butylsulfanylpropyl)bicyclo[4.2.1]nona-2,4,7-triene is CC(C)(C)SCCCC#CC1=C(CCCSC(C)(C)C)C2C=CC=CC1C2.
What is the InChIKey of 7-(5-tert-butylsulfanylpent-1-ynyl)-8-(3-tert-butylsulfanylpropyl)bicyclo[4.2.1]nona-2,4,7-triene?
The InChIKey is RKXABSOCKQFHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38S2/c1-24(2,3)26-17-11-7-8-15-22-20-13-9-10-14-21(19-20)23(22)16-12-18-27-25(4,5)6/h9-10,13-14,20-21H,7,11-12,16-19H2,1-6H3.
What are the key properties of 7-(5-tert-butylsulfanylpent-1-ynyl)-8-(3-tert-butylsulfanylpropyl)bicyclo[4.2.1]nona-2,4,7-triene?
7-(5-tert-butylsulfanylpent-1-ynyl)-8-(3-tert-butylsulfanylpropyl)bicyclo[4.2.1]nona-2,4,7-triene has a molecular weight of 402.71 g/mol, XLogP of 7.67, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-tert-butylsulfanylpent-1-ynyl)-8-(3-tert-butylsulfanylpropyl)bicyclo[4.2.1]nona-2,4,7-triene is sourced from PubChem (CID 169409587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).