8-butylsulfanyl-3-(2-methylbutan-2-yl)bicyclo[4.2.0]octa-1(6),2,4-triene

C17H26S — CID 59095381

IUPAC8-butylsulfanyl-3-(2-methylbutan-2-yl)bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCCCCSC1Cc2ccc(C(C)(C)CC)cc21
InChIInChI=1S/C17H26S/c1-5-7-10-18-16-11-13-8-9-14(12-15(13)16)17(3,4)6-2/h8-9,12,16H,5-7,10-11H2,1-4H3
InChIKeyRCCHTEAWDYQKAL-UHFFFAOYSA-N
MW262.46 g/mol
LogP5.50
Rot. Bonds6

About 8-butylsulfanyl-3-(2-methylbutan-2-yl)bicyclo[4.2.0]octa-1(6),2,4-triene

8-butylsulfanyl-3-(2-methylbutan-2-yl)bicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 59095381) has the molecular formula C17H26S and a molecular weight of 262.46 g/mol. Its IUPAC name is 8-butylsulfanyl-3-(2-methylbutan-2-yl)bicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name8-butylsulfanyl-3-(2-methylbutan-2-yl)bicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID59095381
Molecular FormulaC17H26S
Molecular Weight262.46 g/mol
Exact Mass262.18
IUPAC Name8-butylsulfanyl-3-(2-methylbutan-2-yl)bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCCCCSC1Cc2ccc(C(C)(C)CC)cc21
InChIInChI=1S/C17H26S/c1-5-7-10-18-16-11-13-8-9-14(12-15(13)16)17(3,4)6-2/h8-9,12,16H,5-7,10-11H2,1-4H3
InChIKeyRCCHTEAWDYQKAL-UHFFFAOYSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.46
LogP ≤ 55.50
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 8-butylsulfanyl-3-(2-methylbutan-2-yl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 8-butylsulfanyl-3-(2-methylbutan-2-yl)bicyclo[4.2.0]octa-1(6),2,4-triene (CID 59095381) is 8-butylsulfanyl-3-(2-methylbutan-2-yl)bicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 8-butylsulfanyl-3-(2-methylbutan-2-yl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 8-butylsulfanyl-3-(2-methylbutan-2-yl)bicyclo[4.2.0]octa-1(6),2,4-triene is CCCCSC1Cc2ccc(C(C)(C)CC)cc21.
What is the InChIKey of 8-butylsulfanyl-3-(2-methylbutan-2-yl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is RCCHTEAWDYQKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26S/c1-5-7-10-18-16-11-13-8-9-14(12-15(13)16)17(3,4)6-2/h8-9,12,16H,5-7,10-11H2,1-4H3.
What are the key properties of 8-butylsulfanyl-3-(2-methylbutan-2-yl)bicyclo[4.2.0]octa-1(6),2,4-triene?
8-butylsulfanyl-3-(2-methylbutan-2-yl)bicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 262.46 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butylsulfanyl-3-(2-methylbutan-2-yl)bicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 59095381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).